1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide

C26H27N5O2 — CID 154851573

IUPAC1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCc1cccc(-n2cnc3cc(C(=O)NCc4ccc(NC(=O)NC(C)C)cc4)ccc32)c1
InChIInChI=1S/C26H27N5O2/c1-17(2)29-26(33)30-21-10-7-19(8-11-21)15-27-25(32)20-9-12-24-23(14-20)28-16-31(24)22-6-4-5-18(3)13-22/h4-14,16-17H,15H2,1-3H3,(H,27,32)(H2,29,30,33)
InChIKeyPVWSXQFUULYYNY-UHFFFAOYSA-N
MW441.54 g/mol
LogP4.79
Rot. Bonds6

About 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide

1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide (PubChem CID 154851573) has the molecular formula C26H27N5O2 and a molecular weight of 441.54 g/mol. Its IUPAC name is 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
PubChem CID154851573
Molecular FormulaC26H27N5O2
Molecular Weight441.54 g/mol
Exact Mass441.22
IUPAC Name1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide
SMILESCc1cccc(-n2cnc3cc(C(=O)NCc4ccc(NC(=O)NC(C)C)cc4)ccc32)c1
InChIInChI=1S/C26H27N5O2/c1-17(2)29-26(33)30-21-10-7-19(8-11-21)15-27-25(32)20-9-12-24-23(14-20)28-16-31(24)22-6-4-5-18(3)13-22/h4-14,16-17H,15H2,1-3H3,(H,27,32)(H2,29,30,33)
InChIKeyPVWSXQFUULYYNY-UHFFFAOYSA-N
XLogP4.79
TPSA88.05 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.54
LogP ≤ 54.79
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-(3-methylphenyl)-N-propylbenzimidazole-5-carboxamide
CID 3279711
1-(3-methylphenyl)-N-(thiophen-2-ylmethyl)benzimidazole-5-carboxamide
CID 86268678
5-methyl-1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]pyrazole-4-carboxamide
CID 46456405
1-(3-methylphenyl)-N-octylbenzimidazole-5-carboxamide
CID 3614186
3-methoxy-4-methyl-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46456572
4-(aminomethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 119293093
1-phenyl-N-[(4-phenylmethoxyphenyl)methyl]benzimidazole-5-carboxamide
CID 121080191
2-cyano-N-[1-(3-methylphenyl)benzimidazol-5-yl]acetamide
CID 168521648
N-[(2-methoxy-6-methylcyclohexa-1,3-dien-1-yl)methyl]-1-(3-methylphenyl)benzimidazole-5-carboxamide
CID 144712535
4-(propan-2-ylcarbamoylamino)-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 55829604
4-(benzotriazol-1-ylmethyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46464969
4-chloro-3-iodo-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzamide
CID 46456497

Frequently Asked Questions

What is the IUPAC name of 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide (CID 154851573) is 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide is Cc1cccc(-n2cnc3cc(C(=O)NCc4ccc(NC(=O)NC(C)C)cc4)ccc32)c1.
What is the InChIKey of 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is PVWSXQFUULYYNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O2/c1-17(2)29-26(33)30-21-10-7-19(8-11-21)15-27-25(32)20-9-12-24-23(14-20)28-16-31(24)22-6-4-5-18(3)13-22/h4-14,16-17H,15H2,1-3H3,(H,27,32)(H2,29,30,33).
What are the key properties of 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide?
1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 441.54 g/mol, XLogP of 4.79, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methylphenyl)-N-[[4-(propan-2-ylcarbamoylamino)phenyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 154851573), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).