3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide

C31H37N3O5 — CID 16991125

IUPAC3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
SMILESCOc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H37N3O5/c1-36-27-21-23(22-28(37-2)30(27)38-3)31(35)32-18-11-5-8-17-29-33-25-15-9-10-16-26(25)34(29)19-12-20-39-24-13-6-4-7-14-24/h4,6-7,9-10,13-16,21-22H,5,8,11-12,17-20H2,1-3H3,(H,32,35)
InChIKeyXKAMYJWBXJDUPH-UHFFFAOYSA-N
MW531.65 g/mol
LogP5.67
Rot. Bonds15

About 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide

3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide (PubChem CID 16991125) has the molecular formula C31H37N3O5 and a molecular weight of 531.65 g/mol. Its IUPAC name is 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide.

Molecular Properties

Compound Name3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
PubChem CID16991125
Molecular FormulaC31H37N3O5
Molecular Weight531.65 g/mol
Exact Mass531.27
IUPAC Name3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
SMILESCOc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccccc2)cc(OC)c1OC
InChIInChI=1S/C31H37N3O5/c1-36-27-21-23(22-28(37-2)30(27)38-3)31(35)32-18-11-5-8-17-29-33-25-15-9-10-16-26(25)34(29)19-12-20-39-24-13-6-4-7-14-24/h4,6-7,9-10,13-16,21-22H,5,8,11-12,17-20H2,1-3H3,(H,32,35)
InChIKeyXKAMYJWBXJDUPH-UHFFFAOYSA-N
XLogP5.67
TPSA83.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500531.65
LogP ≤ 55.67
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-[5-[1-[3-(4-methylphenoxy)propyl]benzimidazol-2-yl]pentyl]benzamide
CID 16991144
N-[5-[1-[3-(4-tert-butylphenoxy)propyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991148
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-phenylethyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991095
N-[5-[1-[2-(4-ethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991118
N-[3-(1-decylbenzimidazol-2-yl)propyl]-3,4,5-trimethoxybenzamide
CID 16983942
3,4,5-trimethoxy-N-[2-[1-[3-(3-methylphenoxy)propyl]benzimidazol-2-yl]ethyl]benzamide
CID 16977057
N-[2-[1-[3-(3,4-dimethylphenoxy)propyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977064
4-methyl-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide
CID 16991935
N-[3-[1-[2-(4-tert-butylphenoxy)ethyl]benzimidazol-2-yl]propyl]-3,4,5-trimethoxybenzamide
CID 16983994
N-[5-[1-[2-(2,5-dimethylphenoxy)ethyl]benzimidazol-2-yl]pentyl]-3,4,5-trimethoxybenzamide
CID 16991103
N-[2-[1-[4-(4-tert-butylphenoxy)butyl]benzimidazol-2-yl]ethyl]-3,4,5-trimethoxybenzamide
CID 16977095

Frequently Asked Questions

What is the IUPAC name of 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide?
The IUPAC name of 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide (CID 16991125) is 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide.
What is the SMILES notation for 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide?
The canonical SMILES for 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide is COc1cc(C(=O)NCCCCCc2nc3ccccc3n2CCCOc2ccccc2)cc(OC)c1OC.
What is the InChIKey of 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide?
The InChIKey is XKAMYJWBXJDUPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N3O5/c1-36-27-21-23(22-28(37-2)30(27)38-3)31(35)32-18-11-5-8-17-29-33-25-15-9-10-16-26(25)34(29)19-12-20-39-24-13-6-4-7-14-24/h4,6-7,9-10,13-16,21-22H,5,8,11-12,17-20H2,1-3H3,(H,32,35).
What are the key properties of 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide?
3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide has a molecular weight of 531.65 g/mol, XLogP of 5.67, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4,5-trimethoxy-N-[5-[1-(3-phenoxypropyl)benzimidazol-2-yl]pentyl]benzamide is sourced from PubChem (CID 16991125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).