2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid

C24H27ClN4O4 — CID 159476180

IUPAC2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
SMILES[H]/N=C(\CCl)CCCC[C@H](NC(=O)c1ccccc1C(=O)O)c1nc2c(OC)cccc2n1C
InChIInChI=1S/C24H27ClN4O4/c1-29-19-12-7-13-20(33-2)21(19)28-22(29)18(11-6-3-8-15(26)14-25)27-23(30)16-9-4-5-10-17(16)24(31)32/h4-5,7,9-10,12-13,18,26H,3,6,8,11,14H2,1-2H3,(H,27,30)(H,31,32)/b26-15-/t18-/m0/s1
InChIKeyLWKHHEONOMTYHP-OMTSMLQXSA-N
MW470.96 g/mol
LogP4.57
Rot. Bonds11

About 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid

2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid (PubChem CID 159476180) has the molecular formula C24H27ClN4O4 and a molecular weight of 470.96 g/mol. Its IUPAC name is 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid.

Molecular Properties

Compound Name2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
PubChem CID159476180
Molecular FormulaC24H27ClN4O4
Molecular Weight470.96 g/mol
Exact Mass470.17
IUPAC Name2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
SMILES[H]/N=C(\CCl)CCCC[C@H](NC(=O)c1ccccc1C(=O)O)c1nc2c(OC)cccc2n1C
InChIInChI=1S/C24H27ClN4O4/c1-29-19-12-7-13-20(33-2)21(19)28-22(29)18(11-6-3-8-15(26)14-25)27-23(30)16-9-4-5-10-17(16)24(31)32/h4-5,7,9-10,12-13,18,26H,3,6,8,11,14H2,1-2H3,(H,27,30)(H,31,32)/b26-15-/t18-/m0/s1
InChIKeyLWKHHEONOMTYHP-OMTSMLQXSA-N
XLogP4.57
TPSA117.30 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.96
LogP ≤ 54.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[(1S)-7-chloro-1-(1-ethyl-4-methoxybenzimidazol-2-yl)-6-iminoheptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 165068330
2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid
CID 160791532
N-[(1S)-7-fluoro-6-imino-1-(5-methoxy-1-methylbenzimidazol-2-yl)heptyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 165068561
2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-4-phenylbenzoic acid;2-[[(1S)-7-fluoro-6-imino-1-(1-propan-2-ylbenzimidazol-2-yl)heptyl]carbamoyl]-5-phenylbenzoic acid
CID 165045992
N-[(1S)-4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580796
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-3-oxo-2-propan-2-yl-1H-isoindole-4-carboxamide
CID 134580703
N-[4-[(1-amino-2-chloroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-3-oxo-1,2-dihydroisoindole-4-carboxamide
CID 134580743
N-(2-chloro-1-phenylethyl)-2-methoxybenzamide
CID 114300240
2-methoxy-N-[2-methyl-1-(1-methylbenzimidazol-2-yl)propyl]benzamide
CID 121240654
[4-amino-4-(4-methoxy-1-methylbenzimidazol-2-yl)butyl]-tert-butylcarbamic acid
CID 155229255
2-acetyl-N-[(1S)-1-(1-methylbenzimidazol-2-yl)ethyl]benzamide
CID 124608305
N-[4-[(1-amino-2-fluoroethylidene)amino]-1-(1-ethyl-4-methoxybenzimidazol-2-yl)butyl]-2-ethyl-3-oxo-1H-isoindole-4-carboxamide
CID 134580730

Frequently Asked Questions

What is the IUPAC name of 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?
The IUPAC name of 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid (CID 159476180) is 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid.
What is the SMILES notation for 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?
The canonical SMILES for 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid is [H]/N=C(\CCl)CCCC[C@H](NC(=O)c1ccccc1C(=O)O)c1nc2c(OC)cccc2n1C.
What is the InChIKey of 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?
The InChIKey is LWKHHEONOMTYHP-OMTSMLQXSA-N. The full InChI is InChI=1S/C24H27ClN4O4/c1-29-19-12-7-13-20(33-2)21(19)28-22(29)18(11-6-3-8-15(26)14-25)27-23(30)16-9-4-5-10-17(16)24(31)32/h4-5,7,9-10,12-13,18,26H,3,6,8,11,14H2,1-2H3,(H,27,30)(H,31,32)/b26-15-/t18-/m0/s1.
What are the key properties of 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid?
2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid has a molecular weight of 470.96 g/mol, XLogP of 4.57, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(1S)-7-chloro-6-imino-1-(4-methoxy-1-methylbenzimidazol-2-yl)heptyl]carbamoyl]benzoic acid is sourced from PubChem (CID 159476180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).