2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide

C23H27ClN4O2 — CID 46880231

IUPAC2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O
InChIInChI=1S/C23H27ClN4O2/c24-18-8-5-4-6-16(18)13-26-23-27-19-12-15(22(25)30)10-11-20(19)28(23)14-17-7-2-1-3-9-21(17)29/h4-6,8,10-12,17,21,29H,1-3,7,9,13-14H2,(H2,25,30)(H,26,27)/t17-,21-/m1/s1
InChIKeyAHLCUADEUTYVKB-DYESRHJHSA-N
MW426.95 g/mol
LogP4.34
Rot. Bonds6

About 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide

2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide (PubChem CID 46880231) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide.

Molecular Properties

Compound Name2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide
PubChem CID46880231
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide
SMILESNC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O
InChIInChI=1S/C23H27ClN4O2/c24-18-8-5-4-6-16(18)13-26-23-27-19-12-15(22(25)30)10-11-20(19)28(23)14-17-7-2-1-3-9-21(17)29/h4-6,8,10-12,17,21,29H,1-3,7,9,13-14H2,(H2,25,30)(H,26,27)/t17-,21-/m1/s1
InChIKeyAHLCUADEUTYVKB-DYESRHJHSA-N
XLogP4.34
TPSA93.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 54.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide?
The IUPAC name of 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide (CID 46880231) is 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide.
What is the SMILES notation for 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide?
The canonical SMILES for 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide is NC(=O)c1ccc2c(c1)nc(NCc1ccccc1Cl)n2C[C@H]1CCCCC[C@H]1O.
What is the InChIKey of 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide?
The InChIKey is AHLCUADEUTYVKB-DYESRHJHSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c24-18-8-5-4-6-16(18)13-26-23-27-19-12-15(22(25)30)10-11-20(19)28(23)14-17-7-2-1-3-9-21(17)29/h4-6,8,10-12,17,21,29H,1-3,7,9,13-14H2,(H2,25,30)(H,26,27)/t17-,21-/m1/s1.
What are the key properties of 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide?
2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide has a molecular weight of 426.95 g/mol, XLogP of 4.34, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-chlorophenyl)methylamino]-1-[[(1R,2R)-2-hydroxycycloheptyl]methyl]benzimidazole-5-carboxamide is sourced from PubChem (CID 46880231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).