N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

C29H25N3O3 — CID 67124597

About N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide

N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (PubChem CID 67124597) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• PubChem CID: 67124597
• Molecular Formula: C29H25N3O3
• Molecular Weight: 463.54 g/mol
• Exact Mass: 463.19
• IUPAC Name: N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide
• SMILES: COc1ccc(C=C(C(=O)NCCC#N)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1
• InChI: InChI=1S/C29H25N3O3/c1-34-25-13-7-21(8-14-25)19-27(29(33)31-18-4-17-30)22-10-15-26(16-11-22)35-20-24-12-9-23-5-2-3-6-28(23)32-24/h2-3,5-16,19H,4,18,20H2,1H3,(H,31,33)
• InChIKey: JYUVRGGYGWMTJC-UHFFFAOYSA-N
• XLogP: 5.39
• TPSA: 84.24 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.54
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The IUPAC name of N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide (CID 67124597) is N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The canonical SMILES for N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is COc1ccc(C=C(C(=O)NCCC#N)c2ccc(OCc3ccc4ccccc4n3)cc2)cc1.

What is the InChIKey of N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

The InChIKey is JYUVRGGYGWMTJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-34-25-13-7-21(8-14-25)19-27(29(33)31-18-4-17-30)22-10-15-26(16-11-22)35-20-24-12-9-23-5-2-3-6-28(23)32-24/h2-3,5-16,19H,4,18,20H2,1H3,(H,31,33).

What are the key properties of N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide?

N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide has a molecular weight of 463.54 g/mol, XLogP of 5.39, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-cyanoethyl)-3-(4-methoxyphenyl)-2-[4-(quinolin-2-ylmethoxy)phenyl]prop-2-enamide is sourced from PubChem (CID 67124597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).