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Chemical ID: 3896301

Chemical ID:

3896301

Name [?]:

N-benzyl-2-phenethylamino-pyridine-3-carboxamide

SMILES [?]:

c1ccc(cc1)CCNc2c(cccn2)C(=O)NCc3ccccc3

InChi [?]:

InChI=1/C21H21N3O/c25-21(24-16-18-10-5-2-6-11-18)19-12-7-14-22-20(19)23-15-13-17-8-3-1-4-9-17/h1-12,14H,13,15-16H2,(H,22,23)(H,24,25)

InChi Info:

AuxInfo=1/1/N:1,23,2,6,22,24,13,3,5,21,25,12,7,14,8,19,4,20,11,10,16,15,9,18,17/E:(3,4)(5,6)(8,9)(10,11)/rA:25nCCCCCCCCNCCCCCNCONCCCCCCC/rB:s1;d2;s3;d4;d1s5;s4;s7;s8;s9;s10;d11;s12;d13;d10s14;s11;d16;s16;s18;s19;s20;d21;s22;d23;d20s24;/rC:;;;;;;;;;;;;;;;;;;;;;;;;;

Chemical Details

Atom Count

Formula:	C₂₁H₂₁N₃O
All Atoms:	25
Heavy Atoms:	25
Chiral Atoms:	0

ZAP Information [?]

Total:	11.823
Area:	581.349
Solvation:	-2.71071
Coulombic:	-42.2754

Bond Count [?]

All:	27
Single:	17
Double:	10
Rotors:	8
Chiral:	0
Rigid Segments:	6

Chemical Properties

Molecular Weight:	331.411
H-Bond Donors:	2
H-Bond Acceptors:	3
XLogP:	4.56
LogP (Chemaxon):	4.36

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