N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide

C23H26N4O4 — CID 4644998

About N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide (PubChem CID 4644998) has the molecular formula C23H26N4O4 and a molecular weight of 422.49 g/mol. Its IUPAC name is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide.

Molecular Properties

• Compound Name: N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
• PubChem CID: 4644998
• Molecular Formula: C23H26N4O4
• Molecular Weight: 422.49 g/mol
• Exact Mass: 422.20
• IUPAC Name: N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide
• SMILES: C=CCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C23H26N4O4/c1-3-14-25(22(28)13-8-18-6-9-20(10-7-18)27(30)31)17-23(29)26(19-11-12-19)16-21-5-4-15-24(21)2/h3-10,13,15,19H,1,11-12,14,16-17H2,2H3
• InChIKey: BZTJDZALFVUJRE-UHFFFAOYSA-N
• XLogP: 3.15
• TPSA: 88.69 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	422.49
LogP ≤ 5	3.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

The IUPAC name of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide (CID 4644998) is N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide.

What is the SMILES notation for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

The canonical SMILES for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide is C=CCN(CC(=O)N(Cc1cccn1C)C1CC1)C(=O)C=Cc1ccc([N+](=O)[O-])cc1.

What is the InChIKey of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

The InChIKey is BZTJDZALFVUJRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26N4O4/c1-3-14-25(22(28)13-8-18-6-9-20(10-7-18)27(30)31)17-23(29)26(19-11-12-19)16-21-5-4-15-24(21)2/h3-10,13,15,19H,1,11-12,14,16-17H2,2H3.

What are the key properties of N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide?

N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide has a molecular weight of 422.49 g/mol, XLogP of 3.15, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[cyclopropyl-[(1-methylpyrrol-2-yl)methyl]amino]-2-oxoethyl]-3-(4-nitrophenyl)-N-prop-2-enylprop-2-enamide is sourced from PubChem (CID 4644998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).