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Chemical ID: 6002001

Cc1cc(no1)NC(=O)CN(CCN2CCCCC2)C(=O)c3ccc(cc3)C(C)(C)C

Chemical ID:

6002001

Name [?]:

N-[(5-methylisoxazol-3-yl)carbamoylmethyl]-N-[2-(1-piperidyl)ethyl]-4-tert-butyl-benzamide

SMILES [?]:

Cc1cc(no1)NC(=O)CN(CCN2CCCCC2)C(=O)c3ccc(cc3)C(C)(C)C

InChi [?]:

InChI=1/C24H34N4O3/c1-18-16-21(26-31-18)25-22(29)17-28(15-14-27-12-6-5-7-13-27)23(30)19-8-10-20(11-9-19)24(2,3)4/h8-11,16H,5-7,12-15,17H2,1-4H3,(H,25,26,29)

InChi Info:

AuxInfo=1/1/N:1,29,30,31,17,16,18,23,27,24,26,15,19,13,12,3,10,2,22,25,4,8,20,28,7,5,14,11,9,21,6/E:(2,3,4)(6,7)(8,9)(10,11)(12,13)/rA:31nCCCCNONCOCNCCNCCCCCCOCCCCCCCCCC/rB:s1;d2;s3;d4;s2s5;s4;s7;d8;s8;s10;s11;s12;s13;s14;s15;s16;s17;s14s18;s11;d20;s20;s22;d23;s24;d25;d22s26;s25;s28;s28;s28;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₄H₃₄N₄O₃
All Atoms:	31
Heavy Atoms:	31
Chiral Atoms:	0

ZAP Information [?]

Total:	12.5984
Area:	679.949
Solvation:	-4.40031
Coulombic:	-47.5398

Bond Count [?]

All:	33
Single:	26
Double:	7
Rotors:	10
Chiral:	0
Rigid Segments:	8

Chemical Properties

Molecular Weight:	426.552
H-Bond Donors:	1
H-Bond Acceptors:	5
XLogP:	4.12
LogP (Chemaxon):	3.54

Name Annotations

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Chemical	Mix Source	External ID	Descriptor	Value

Experimental Annotations

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Chemical Mix	Source	External ID	Descriptor	Value

Descriptor Annotations

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Chemical Mix	Source	External ID	Descriptor	Value