N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide

C26H24ClN3O3 — CID 18681073

IUPACN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide
SMILESCCCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H24ClN3O3/c1-2-5-25-29-21-10-9-18(13-22(21)30(25)15-19-6-3-4-7-20(19)27)26(31)28-14-17-8-11-23-24(12-17)33-16-32-23/h3-4,6-13H,2,5,14-16H2,1H3,(H,28,31)
InChIKeyXOMFMARTWXCHBO-UHFFFAOYSA-N
MW461.95 g/mol
LogP5.35
Rot. Bonds7

About N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide

N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide (PubChem CID 18681073) has the molecular formula C26H24ClN3O3 and a molecular weight of 461.95 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide
PubChem CID18681073
Molecular FormulaC26H24ClN3O3
Molecular Weight461.95 g/mol
Exact Mass461.15
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide
SMILESCCCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n1Cc1ccccc1Cl
InChIInChI=1S/C26H24ClN3O3/c1-2-5-25-29-21-10-9-18(13-22(21)30(25)15-19-6-3-4-7-20(19)27)26(31)28-14-17-8-11-23-24(12-17)33-16-32-23/h3-4,6-13H,2,5,14-16H2,1H3,(H,28,31)
InChIKeyXOMFMARTWXCHBO-UHFFFAOYSA-N
XLogP5.35
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500461.95
LogP ≤ 55.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

3-[(2-chlorophenyl)methyl]-2-propyl-N-(pyridin-3-ylmethyl)benzimidazole-5-carboxamide
CID 54266313
2-butyl-3-[(2-chlorophenyl)methyl]-N,N-dimethylbenzimidazole-5-carboxamide
CID 18315518
N-(1,3-benzodioxol-5-ylmethyl)-4-propylbenzamide
CID 2811298
N-(1,3-benzodioxol-5-ylmethyl)-3,4-dichlorobenzamide
CID 776037
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-4-oxo-2-sulfanylidene-1H-quinazoline-7-carboxamide
CID 4194139
2-(1,3-benzodioxol-5-yl)-3-benzyl-N-ethylbenzimidazole-5-carboxamide
CID 101126103
N-(1,3-benzodioxol-5-ylmethyl)-4-[(3-methyl-2-oxoquinoxalin-1-yl)methyl]benzamide
CID 46324664
N-[3-[(2-chlorophenyl)methyl]-2-propylbenzimidazol-5-yl]acetamide
CID 22620334
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-chlorophenyl)methylamino]pyridine-4-carboxamide
CID 109170790
N-(1,3-benzodioxol-5-ylmethyl)-6-[(2-chlorophenyl)methylamino]pyridine-3-carboxamide
CID 109156766
N-[[1-[(2-chlorophenyl)methyl]benzimidazol-2-yl]methyl]benzamide
CID 4753051
1-[2-butyl-3-[(2-chlorophenyl)methyl]benzimidazol-5-yl]-2-methylpropan-1-one
CID 18315589

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide (CID 18681073) is N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide is CCCc1nc2ccc(C(=O)NCc3ccc4c(c3)OCO4)cc2n1Cc1ccccc1Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide?
The InChIKey is XOMFMARTWXCHBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24ClN3O3/c1-2-5-25-29-21-10-9-18(13-22(21)30(25)15-19-6-3-4-7-20(19)27)26(31)28-14-17-8-11-23-24(12-17)33-16-32-23/h3-4,6-13H,2,5,14-16H2,1H3,(H,28,31).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide?
N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide has a molecular weight of 461.95 g/mol, XLogP of 5.35, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-3-[(2-chlorophenyl)methyl]-2-propylbenzimidazole-5-carboxamide is sourced from PubChem (CID 18681073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).