2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide

C23H28N4O3 — CID 155520479

IUPAC2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide
SMILESCOc1ccc(C(Cc2cccnc2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C23H28N4O3/c1-17-14-25-16-27(17)11-5-10-26-23(28)20(12-18-6-4-9-24-15-18)19-7-8-21(29-2)22(13-19)30-3/h4,6-9,13-16,20H,5,10-12H2,1-3H3,(H,26,28)
InChIKeySDXQVEGPKFOXAU-UHFFFAOYSA-N
MW408.50 g/mol
LogP3.14
Rot. Bonds10

About 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide

2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide (PubChem CID 155520479) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide.

Molecular Properties

Compound Name2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide
PubChem CID155520479
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide
SMILESCOc1ccc(C(Cc2cccnc2)C(=O)NCCCn2cncc2C)cc1OC
InChIInChI=1S/C23H28N4O3/c1-17-14-25-16-27(17)11-5-10-26-23(28)20(12-18-6-4-9-24-15-18)19-7-8-21(29-2)22(13-19)30-3/h4,6-9,13-16,20H,5,10-12H2,1-3H3,(H,26,28)
InChIKeySDXQVEGPKFOXAU-UHFFFAOYSA-N
XLogP3.14
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.14
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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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide?
The IUPAC name of 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide (CID 155520479) is 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide.
What is the SMILES notation for 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide?
The canonical SMILES for 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide is COc1ccc(C(Cc2cccnc2)C(=O)NCCCn2cncc2C)cc1OC.
What is the InChIKey of 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide?
The InChIKey is SDXQVEGPKFOXAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-17-14-25-16-27(17)11-5-10-26-23(28)20(12-18-6-4-9-24-15-18)19-7-8-21(29-2)22(13-19)30-3/h4,6-9,13-16,20H,5,10-12H2,1-3H3,(H,26,28).
What are the key properties of 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide?
2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide has a molecular weight of 408.50 g/mol, XLogP of 3.14, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dimethoxyphenyl)-N-[3-(5-methylimidazol-1-yl)propyl]-3-pyridin-3-ylpropanamide is sourced from PubChem (CID 155520479), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).