1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea

C22H21N5O — CID 59175124

IUPAC1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC23CCCC(c4nc5ccccc5[nH]4)(C2)C3)cc1
InChIInChI=1S/C22H21N5O/c23-12-15-6-8-16(9-7-15)24-20(28)27-22-11-3-10-21(13-22,14-22)19-25-17-4-1-2-5-18(17)26-19/h1-2,4-9H,3,10-11,13-14H2,(H,25,26)(H2,24,27,28)
InChIKeyCFEKDIYMRIDPMZ-UHFFFAOYSA-N
MW371.44 g/mol
LogP4.21
Rot. Bonds3

About 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea

1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea (PubChem CID 59175124) has the molecular formula C22H21N5O and a molecular weight of 371.44 g/mol. Its IUPAC name is 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea.

Molecular Properties

Compound Name1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea
PubChem CID59175124
Molecular FormulaC22H21N5O
Molecular Weight371.44 g/mol
Exact Mass371.17
IUPAC Name1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea
SMILESN#Cc1ccc(NC(=O)NC23CCCC(c4nc5ccccc5[nH]4)(C2)C3)cc1
InChIInChI=1S/C22H21N5O/c23-12-15-6-8-16(9-7-15)24-20(28)27-22-11-3-10-21(13-22,14-22)19-25-17-4-1-2-5-18(17)26-19/h1-2,4-9H,3,10-11,13-14H2,(H,25,26)(H2,24,27,28)
InChIKeyCFEKDIYMRIDPMZ-UHFFFAOYSA-N
XLogP4.21
TPSA93.60 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.44
LogP ≤ 54.21
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea with MolForge

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Related Compounds

N-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3,5-dimethoxybenzamide
CID 59175169
1-[(4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea
CID 174192810
1-[(2R,4S)-2-(1H-benzimidazol-2-yl)-1-methyl-3,4-dihydro-2H-pyridin-4-yl]-3-(4-cyanophenyl)urea
CID 155804785
1-(4-cyanophenyl)-3-[1-(hydroxymethyl)cyclopentyl]urea
CID 62522293
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;hydrate;hydrochloride
CID 70696573
1-(4-cyanophenyl)-3-[(1-hydroxycyclobutyl)methyl]urea
CID 115619734
1-(4-cyanophenyl)-3-[1-(hydroxymethyl)cyclohexyl]urea
CID 62520959
N-[2-(1H-benzimidazol-2-yl)phenyl]-4-cyanobenzamide
CID 739930
3-cyano-N-[4-[1-[6-(trifluoromethyl)-1H-benzimidazol-2-yl]cyclobutyl]phenyl]benzamide
CID 137464175
1-[(2R,4R)-2-(1H-benzimidazol-2-yl)-1-methylpiperidin-4-yl]-3-(4-cyanophenyl)urea;(Z)-but-2-ene
CID 167464720
N-(4-cyanophenyl)-1H-indole-2-carboxamide
CID 26699443
N-(1H-benzimidazol-2-yl)-3-cyanobenzamide
CID 2635761

Frequently Asked Questions

What is the IUPAC name of 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea?
The IUPAC name of 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea (CID 59175124) is 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea.
What is the SMILES notation for 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea?
The canonical SMILES for 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea is N#Cc1ccc(NC(=O)NC23CCCC(c4nc5ccccc5[nH]4)(C2)C3)cc1.
What is the InChIKey of 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea?
The InChIKey is CFEKDIYMRIDPMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21N5O/c23-12-15-6-8-16(9-7-15)24-20(28)27-22-11-3-10-21(13-22,14-22)19-25-17-4-1-2-5-18(17)26-19/h1-2,4-9H,3,10-11,13-14H2,(H,25,26)(H2,24,27,28).
What are the key properties of 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea?
1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea has a molecular weight of 371.44 g/mol, XLogP of 4.21, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(1H-benzimidazol-2-yl)-1-bicyclo[3.1.1]heptanyl]-3-(4-cyanophenyl)urea is sourced from PubChem (CID 59175124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).