N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

C31H37N3O5 — CID 16977075

IUPACN-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cccc(C)c2C)cc(OC)c1OC
InChIInChI=1S/C31H37N3O5/c1-21-11-10-14-26(22(21)2)39-18-9-8-17-34-25-13-7-6-12-24(25)33-29(34)15-16-32-31(35)23-19-27(36-3)30(38-5)28(20-23)37-4/h6-7,10-14,19-20H,8-9,15-18H2,1-5H3,(H,32,35)
InChIKeyAJCMXLQSCLUIBH-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.51
Rot. Bonds13

About N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide

N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (PubChem CID 16977075) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.

Molecular Properties

Compound NameN-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
PubChem CID16977075
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC NameN-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
SMILESCOc1cc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cccc(C)c2C)cc(OC)c1OC
InChIInChI=1S/C31H37N3O5/c1-21-11-10-14-26(22(21)2)39-18-9-8-17-34-25-13-7-6-12-24(25)33-29(34)15-16-32-31(35)23-19-27(36-3)30(38-5)28(20-23)37-4/h6-7,10-14,19-20H,8-9,15-18H2,1-5H3,(H,32,35)
InChIKeyAJCMXLQSCLUIBH-UHFFFAOYSA-N
XLogP5.51
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3,4,5-trimethoxy-N-[2-[1-[3-(2-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977045
N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-2-methoxybenzamide
CID 16976257
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977064
3,4,5-trimethoxy-N-[2-[1-[4-(2-prop-2-enylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977081
3,4,5-trimethoxy-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977057
3-methoxy-N-[2-[1-[4-(2-methylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16978161
3,4,5-trimethoxy-N-[2-[1-[4-(5-methyl-2-propan-2-ylphenoxy)butyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977079
3,4,5-trimethoxy-N-[5-[1-[3-(2-methoxyphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991134
N-[3-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]propyl]benzamide
CID 16982256
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977095
N-[2-[1-[3-(2,3-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]pyridine-2-carboxamide
CID 16966412
N-[2-[1-[4-(2,6-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-4-methoxybenzamide
CID 16976774

Frequently Asked Questions

What is the IUPAC name of N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
The IUPAC name of N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide (CID 16977075) is N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide.
What is the SMILES notation for N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
The canonical SMILES for N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is COc1cc(C(=O)NCCc2nc3ccccc3n2CCCCOc2cccc(C)c2C)cc(OC)c1OC.
What is the InChIKey of N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
The InChIKey is AJCMXLQSCLUIBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-21-11-10-14-26(22(21)2)39-18-9-8-17-34-25-13-7-6-12-24(25)33-29(34)15-16-32-31(35)23-19-27(36-3)30(38-5)28(20-23)37-4/h6-7,10-14,19-20H,8-9,15-18H2,1-5H3,(H,32,35).
What are the key properties of N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide?
N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide has a molecular weight of 531.65 g/mol, XLogP of 5.51, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1-[4-(2,3-dimethylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide is sourced from PubChem (CID 16977075), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).