N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide

C29H29N5O2 — CID 68511126

About N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide

N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide (PubChem CID 68511126) has the molecular formula C29H29N5O2 and a molecular weight of 479.58 g/mol. Its IUPAC name is N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide
• PubChem CID: 68511126
• Molecular Formula: C29H29N5O2
• Molecular Weight: 479.58 g/mol
• Exact Mass: 479.23
• IUPAC Name: N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide
• SMILES: CC(C)NC(=O)C(Nc1ccc2ncccc2c1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1
• InChI: InChI=1S/C29H29N5O2/c1-19(2)32-29(36)28(33-23-14-15-25-22(18-23)6-5-17-31-25)21-12-9-20(10-13-21)11-16-27(35)34-26-8-4-3-7-24(26)30/h3-19,28,33H,30H2,1-2H3,(H,32,36)(H,34,35)
• InChIKey: WXPHLDRWZJCYHE-UHFFFAOYSA-N
• XLogP: 5.15
• TPSA: 109.14 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	479.58
LogP ≤ 5	5.15
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-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide?

The IUPAC name of N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide (CID 68511126) is N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide.

What is the SMILES notation for N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide?

The canonical SMILES for N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide is CC(C)NC(=O)C(Nc1ccc2ncccc2c1)c1ccc(C=CC(=O)Nc2ccccc2N)cc1.

What is the InChIKey of N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide?

The InChIKey is WXPHLDRWZJCYHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29N5O2/c1-19(2)32-29(36)28(33-23-14-15-25-22(18-23)6-5-17-31-25)21-12-9-20(10-13-21)11-16-27(35)34-26-8-4-3-7-24(26)30/h3-19,28,33H,30H2,1-2H3,(H,32,36)(H,34,35).

What are the key properties of N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide?

N-(2-aminophenyl)-3-[4-[2-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide has a molecular weight of 479.58 g/mol, XLogP of 5.15, 8 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-oxo-2-(propan-2-ylamino)-1-(quinolin-6-ylamino)ethyl]phenyl]prop-2-enamide is sourced from PubChem (CID 68511126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).