4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide

C29H23N5O2 — CID 172634467

IUPAC4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide
SMILESN#Cc1cccc2[nH]c(NCc3ccc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)nc12
InChIInChI=1S/C29H23N5O2/c30-17-23-5-4-8-26-27(23)34-29(33-26)32-19-20-9-13-22(14-10-20)28(35)31-18-21-11-15-25(16-12-21)36-24-6-2-1-3-7-24/h1-16H,18-19H2,(H,31,35)(H2,32,33,34)
InChIKeyYLTSVDMZBLAHGE-UHFFFAOYSA-N
MW473.54 g/mol
LogP5.77
Rot. Bonds8

About 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide

4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide (PubChem CID 172634467) has the molecular formula C29H23N5O2 and a molecular weight of 473.54 g/mol. Its IUPAC name is 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide
PubChem CID172634467
Molecular FormulaC29H23N5O2
Molecular Weight473.54 g/mol
Exact Mass473.19
IUPAC Name4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide
SMILESN#Cc1cccc2[nH]c(NCc3ccc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)nc12
InChIInChI=1S/C29H23N5O2/c30-17-23-5-4-8-26-27(23)34-29(33-26)32-19-20-9-13-22(14-10-20)28(35)31-18-21-11-15-25(16-12-21)36-24-6-2-1-3-7-24/h1-16H,18-19H2,(H,31,35)(H2,32,33,34)
InChIKeyYLTSVDMZBLAHGE-UHFFFAOYSA-N
XLogP5.77
TPSA102.83 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.54
LogP ≤ 55.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[4-(4-methoxyphenoxy)phenyl]methylamino]-1H-benzimidazole-4-carbonitrile
CID 172634501
4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-(2-methylpropyl)benzamide
CID 172634410
2-[(4-hydroxyphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
CID 172634498
N-benzyl-4-[4-(benzylcarbamoyl)phenoxy]benzamide
CID 2223099
N-benzyl-2-(4-phenoxyphenyl)-3H-benzimidazole-5-carboxamide
CID 71717004
2-[(2-methylphenyl)methylamino]-1H-benzimidazole-4-carbonitrile
CID 172634504
N-[(4-phenoxyphenyl)methyl]-4-(prop-2-ynylsulfamoyl)benzamide
CID 60618856
N-benzyl-4-cyano(111C)cyclohexa-1,3,5-triene-1-carboxamide
CID 177456736
N-(1H-indol-4-ylmethyl)-4-phenoxybenzamide
CID 171059896
2-[(2,4-difluorophenyl)methylamino]-1H-benzimidazole-4-carbonitrile
CID 170579235
[2-(benzylamino)-2-oxoethyl] 2-[(4-phenoxybenzoyl)amino]acetate
CID 7833383
6-amino-2-chloro-N-[(4-phenoxyphenyl)methyl]pyridine-3-carboxamide
CID 58104369

Frequently Asked Questions

What is the IUPAC name of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide?
The IUPAC name of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide (CID 172634467) is 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide.
What is the SMILES notation for 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide?
The canonical SMILES for 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide is N#Cc1cccc2[nH]c(NCc3ccc(C(=O)NCc4ccc(Oc5ccccc5)cc4)cc3)nc12.
What is the InChIKey of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide?
The InChIKey is YLTSVDMZBLAHGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H23N5O2/c30-17-23-5-4-8-26-27(23)34-29(33-26)32-19-20-9-13-22(14-10-20)28(35)31-18-21-11-15-25(16-12-21)36-24-6-2-1-3-7-24/h1-16H,18-19H2,(H,31,35)(H2,32,33,34).
What are the key properties of 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide?
4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide has a molecular weight of 473.54 g/mol, XLogP of 5.77, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-cyano-1H-benzimidazol-2-yl)amino]methyl]-N-[(4-phenoxyphenyl)methyl]benzamide is sourced from PubChem (CID 172634467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).