N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

C28H29N3O3 — CID 55887105

About N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide

N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 55887105) has the molecular formula C28H29N3O3 and a molecular weight of 455.56 g/mol. Its IUPAC name is N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 55887105
• Molecular Formula: C28H29N3O3
• Molecular Weight: 455.56 g/mol
• Exact Mass: 455.22
• IUPAC Name: N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide
• SMILES: O=C(C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccc(C(=O)N2CCCCCC2)cc1
• InChI: InChI=1S/C28H29N3O3/c32-27(17-10-22-8-15-26(16-9-22)34-21-25-7-3-4-18-29-25)30-24-13-11-23(12-14-24)28(33)31-19-5-1-2-6-20-31/h3-4,7-18H,1-2,5-6,19-21H2,(H,30,32)
• InChIKey: TVVKEOHFJHZMIR-UHFFFAOYSA-N
• XLogP: 5.33
• TPSA: 71.53 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	455.56
LogP ≤ 5	5.33
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide (CID 55887105) is N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is O=C(C=Cc1ccc(OCc2ccccn2)cc1)Nc1ccc(C(=O)N2CCCCCC2)cc1.

What is the InChIKey of N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?

The InChIKey is TVVKEOHFJHZMIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29N3O3/c32-27(17-10-22-8-15-26(16-9-22)34-21-25-7-3-4-18-29-25)30-24-13-11-23(12-14-24)28(33)31-19-5-1-2-6-20-31/h3-4,7-18H,1-2,5-6,19-21H2,(H,30,32).

What are the key properties of N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide?

N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 455.56 g/mol, XLogP of 5.33, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(azepane-1-carbonyl)phenyl]-3-[4-(pyridin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 55887105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).