N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

C28H37N3O4 — CID 16983969

IUPACN-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2CCC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H37N3O4/c1-33-24-18-21(19-25(34-2)27(24)35-3)28(32)29-16-9-14-26-30-22-12-7-8-13-23(22)31(26)17-15-20-10-5-4-6-11-20/h7-8,12-13,18-20H,4-6,9-11,14-17H2,1-3H3,(H,29,32)
InChIKeyKVPXNMRHVPJFAU-UHFFFAOYSA-N
MW479.62 g/mol
LogP5.40
Rot. Bonds11

About N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide

N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (PubChem CID 16983969) has the molecular formula C28H37N3O4 and a molecular weight of 479.62 g/mol. Its IUPAC name is N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
PubChem CID16983969
Molecular FormulaC28H37N3O4
Molecular Weight479.62 g/mol
Exact Mass479.28
IUPAC NameN-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCCc2nc3ccccc3n2CCC2CCCCC2)cc(OC)c1OC
InChIInChI=1S/C28H37N3O4/c1-33-24-18-21(19-25(34-2)27(24)35-3)28(32)29-16-9-14-26-30-22-12-7-8-13-23(22)31(26)17-15-20-10-5-4-6-11-20/h7-8,12-13,18-20H,4-6,9-11,14-17H2,1-3H3,(H,29,32)
InChIKeyKVPXNMRHVPJFAU-UHFFFAOYSA-N
XLogP5.40
TPSA74.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.62
LogP ≤ 55.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(1-decylbenzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
CID 16983942
N-[5-[1-(2-cyclohexylethyl)benzimidazol-2-yl]pentyl]-2-methoxybenzamide
CID 16990124
N-[5-[1-(2-cyclohexylethyl)benzimidazol-2-yl]pentyl]-3-methoxybenzamide
CID 16990772
N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]pyridine-4-carboxamide
CID 16966057
3,4,5-trimethoxy-N-[5-[1-(2-phenylethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991095
N-[5-[1-[3-(azepan-1-yl)-3-oxopropyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991199
N-[[1-(2-cyclohexylethyl)benzimidazol-2-yl]methyl]-3,4-dimethoxybenzamide
CID 17008409
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983994
N-[1-[1-(2-cyclohexylethyl)benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 17009816
3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991134
3,4,5-trimethoxy-N-[5-[1-(2-oxo-2-piperidin-1-ylethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991194
3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991125

Frequently Asked Questions

What is the IUPAC name of N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide (CID 16983969) is N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCCc2nc3ccccc3n2CCC2CCCCC2)cc(OC)c1OC.
What is the InChIKey of N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
The InChIKey is KVPXNMRHVPJFAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H37N3O4/c1-33-24-18-21(19-25(34-2)27(24)35-3)28(32)29-16-9-14-26-30-22-12-7-8-13-23(22)31(26)17-15-20-10-5-4-6-11-20/h7-8,12-13,18-20H,4-6,9-11,14-17H2,1-3H3,(H,29,32).
What are the key properties of N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide?
N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide has a molecular weight of 479.62 g/mol, XLogP of 5.40, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[1-(2-cyclohexylethyl)benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16983969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).