N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide

C28H28N4O2 — CID 55632069

IUPACN-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C28H28N4O2/c33-27(29-19-20-8-6-11-22(18-20)30-28(34)21-9-7-10-21)17-16-26-31-24-14-4-5-15-25(24)32(26)23-12-2-1-3-13-23/h1-6,8,11-15,18,21H,7,9-10,16-17,19H2,(H,29,33)(H,30,34)
InChIKeyJMISNBFNKFJRBN-UHFFFAOYSA-N
MW452.56 g/mol
LogP5.01
Rot. Bonds8

About N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide

N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide (PubChem CID 55632069) has the molecular formula C28H28N4O2 and a molecular weight of 452.56 g/mol. Its IUPAC name is N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide.

Molecular Properties

Compound NameN-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide
PubChem CID55632069
Molecular FormulaC28H28N4O2
Molecular Weight452.56 g/mol
Exact Mass452.22
IUPAC NameN-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide
SMILESO=C(CCc1nc2ccccc2n1-c1ccccc1)NCc1cccc(NC(=O)C2CCC2)c1
InChIInChI=1S/C28H28N4O2/c33-27(29-19-20-8-6-11-22(18-20)30-28(34)21-9-7-10-21)17-16-26-31-24-14-4-5-15-25(24)32(26)23-12-2-1-3-13-23/h1-6,8,11-15,18,21H,7,9-10,16-17,19H2,(H,29,33)(H,30,34)
InChIKeyJMISNBFNKFJRBN-UHFFFAOYSA-N
XLogP5.01
TPSA76.02 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.56
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]cyclohexanecarboxamide
CID 46290501
1-phenyl-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
CID 46382224
3-(1-phenylbenzimidazol-2-yl)-N-[3-(pyrazol-1-ylmethyl)phenyl]propanamide
CID 55632468
1-(3-chlorophenyl)-3-[3-[2-(1-phenylbenzimidazol-2-yl)ethyl]phenyl]urea
CID 46382241
3-(1-phenylbenzimidazol-2-yl)-N-(piperidin-3-ylmethyl)propanamide
CID 119459811
N-[3-[[3-(4-ethylphenyl)propanoylamino]methyl]phenyl]cyclopropanecarboxamide
CID 46420384
N-(3-hydroxypropyl)-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 78796237
N-[2-(aminomethyl)cyclopentyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 119600528
6-[[3-(cyclobutanecarbonylamino)phenyl]methylcarbamoyl]pyridine-2-carboxylic acid
CID 119180393
N-[3-[[(2-cyanoquinolin-4-yl)amino]methyl]phenyl]cyclobutanecarboxamide
CID 133310371
N-[(1R,2R)-2-methylcyclohexyl]-3-(1-phenylbenzimidazol-2-yl)propanamide
CID 40633314
N-benzyl-3-(3-phenylimidazo[4,5-b]pyridin-2-yl)propanamide
CID 6622635

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide?
The IUPAC name of N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide (CID 55632069) is N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide.
What is the SMILES notation for N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide?
The canonical SMILES for N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide is O=C(CCc1nc2ccccc2n1-c1ccccc1)NCc1cccc(NC(=O)C2CCC2)c1.
What is the InChIKey of N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide?
The InChIKey is JMISNBFNKFJRBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N4O2/c33-27(29-19-20-8-6-11-22(18-20)30-28(34)21-9-7-10-21)17-16-26-31-24-14-4-5-15-25(24)32(26)23-12-2-1-3-13-23/h1-6,8,11-15,18,21H,7,9-10,16-17,19H2,(H,29,33)(H,30,34).
What are the key properties of N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide?
N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide has a molecular weight of 452.56 g/mol, XLogP of 5.01, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-(1-phenylbenzimidazol-2-yl)propanoylamino]methyl]phenyl]cyclobutanecarboxamide is sourced from PubChem (CID 55632069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).