N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide

C32H35N5O3 — CID 67369365

About N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide

N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide (PubChem CID 67369365) has the molecular formula C32H35N5O3 and a molecular weight of 537.66 g/mol. Its IUPAC name is N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide.

Molecular Properties

• Compound Name: N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide
• PubChem CID: 67369365
• Molecular Formula: C32H35N5O3
• Molecular Weight: 537.66 g/mol
• Exact Mass: 537.27
• IUPAC Name: N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide
• SMILES: COCCN(C)C(=O)C(Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1ccn(C)n1
• InChI: InChI=1S/C32H35N5O3/c1-35(21-22-40-3)32(39)30(23-25-7-5-4-6-8-25)37(31(38)14-13-29-17-20-36(2)34-29)24-26-9-11-27(12-10-26)28-15-18-33-19-16-28/h4-20,30H,21-24H2,1-3H3
• InChIKey: YTAAQWSACKZIQN-UHFFFAOYSA-N
• XLogP: 4.24
• TPSA: 80.56 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 12
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	537.66
LogP ≤ 5	4.24
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

The IUPAC name of N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide (CID 67369365) is N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide.

What is the SMILES notation for N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

The canonical SMILES for N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide is COCCN(C)C(=O)C(Cc1ccccc1)N(Cc1ccc(-c2ccncc2)cc1)C(=O)C=Cc1ccn(C)n1.

What is the InChIKey of N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

The InChIKey is YTAAQWSACKZIQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H35N5O3/c1-35(21-22-40-3)32(39)30(23-25-7-5-4-6-8-25)37(31(38)14-13-29-17-20-36(2)34-29)24-26-9-11-27(12-10-26)28-15-18-33-19-16-28/h4-20,30H,21-24H2,1-3H3.

What are the key properties of N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide?

N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide has a molecular weight of 537.66 g/mol, XLogP of 4.24, 12 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-methoxyethyl)-N-methyl-2-[3-(1-methylpyrazol-3-yl)prop-2-enoyl-[(4-pyridin-4-ylphenyl)methyl]amino]-3-phenylpropanamide is sourced from PubChem (CID 67369365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).