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Chemical ID: 6576139

c1ccc(cc1)CNC(=O)CN2CCCN(CC2)CC(=O)NCc3ccccc3

Chemical ID:

6576139

Name [?]:

N-benzyl-2-[4-(benzylcarbamoylmethyl)-1,4-diazepan-1-yl]-acetamide

SMILES [?]:

c1ccc(cc1)CNC(=O)CN2CCCN(CC2)CC(=O)NCc3ccccc3

InChi [?]:

InChI=1/C23H30N4O2/c28-22(24-16-20-8-3-1-4-9-20)18-26-12-7-13-27(15-14-26)19-23(29)25-17-21-10-5-2-6-11-21/h1-6,8-11H,7,12-19H2,(H,24,28)(H,25,29)

InChi Info:

AuxInfo=1/1/N:1,27,2,6,26,28,14,3,5,25,29,13,15,18,17,7,23,11,19,4,24,9,20,8,22,12,16,10,21/E:(1,2)(3,4,5,6)(8,9,10,11)(12,13)(14,15)(16,17)(18,19)(20,21)(22,23)(24,25)(26,27)(28,29)/gE:(1,2)/rA:29cCCCCCCCNCOCNCCCNCCCCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;d9;s9;s11;s12;s13;s14;s15;s16;s12s17;s16;s19;d20;s20;s22;s23;s24;d25;s26;d27;d24s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₃H₃₀N₄O₂
All Atoms:	29
Heavy Atoms:	29
Chiral Atoms:	2

ZAP Information [?]

Total:	11.9603
Area:	664.085
Solvation:	-4.64181
Coulombic:	-53.7116

Bond Count [?]

All:	31
Single:	23
Double:	8
Rotors:	10
Chiral:	0
Rigid Segments:	7

Chemical Properties

Molecular Weight:	394.51
H-Bond Donors:	2
H-Bond Acceptors:	6
XLogP:	1.83
LogP (Chemaxon):	1.41

Name Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

Note: All annotations are abbreviated. For more detailed information please download chemical.

Chemical Mix	Source	External ID	Descriptor	Value