N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

C31H37N5O2 — CID 68507948

About N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (PubChem CID 68507948) has the molecular formula C31H37N5O2 and a molecular weight of 511.67 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• PubChem CID: 68507948
• Molecular Formula: C31H37N5O2
• Molecular Weight: 511.67 g/mol
• Exact Mass: 511.29
• IUPAC Name: N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide
• SMILES: CN1CCCC1CCNC(C(=O)NCc1ccccc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C31H37N5O2/c1-36-21-7-10-26(36)19-20-33-30(31(38)34-22-24-8-3-2-4-9-24)25-16-13-23(14-17-25)15-18-29(37)35-28-12-6-5-11-27(28)32/h2-6,8-9,11-18,26,30,33H,7,10,19-22,32H2,1H3,(H,34,38)(H,35,37)
• InChIKey: BVYYQNLJGFSEOS-UHFFFAOYSA-N
• XLogP: 4.35
• TPSA: 99.49 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 11
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	511.67
LogP ≤ 5	4.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide (CID 68507948) is N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is CN1CCCC1CCNC(C(=O)NCc1ccccc1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

The InChIKey is BVYYQNLJGFSEOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37N5O2/c1-36-21-7-10-26(36)19-20-33-30(31(38)34-22-24-8-3-2-4-9-24)25-16-13-23(14-17-25)15-18-29(37)35-28-12-6-5-11-27(28)32/h2-6,8-9,11-18,26,30,33H,7,10,19-22,32H2,1H3,(H,34,38)(H,35,37).

What are the key properties of N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide has a molecular weight of 511.67 g/mol, XLogP of 4.35, 11 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-aminophenyl)-3-[4-[2-(benzylamino)-1-[2-(1-methylpyrrolidin-2-yl)ethylamino]-2-oxoethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68507948), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).