(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide

C29H32N2O4 — CID 46932634

About (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide

(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide (PubChem CID 46932634) has the molecular formula C29H32N2O4 and a molecular weight of 472.59 g/mol. Its IUPAC name is (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide
• PubChem CID: 46932634
• Molecular Formula: C29H32N2O4
• Molecular Weight: 472.59 g/mol
• Exact Mass: 472.24
• IUPAC Name: (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide
• SMILES: COc1ccc(COc2c(/C=C\C(=O)Nc3ccccc3N)ccc(OC)c2CC=C(C)C)cc1
• InChI: InChI=1S/C29H32N2O4/c1-20(2)9-16-24-27(34-4)17-12-22(13-18-28(32)31-26-8-6-5-7-25(26)30)29(24)35-19-21-10-14-23(33-3)15-11-21/h5-15,17-18H,16,19,30H2,1-4H3,(H,31,32)/b18-13-
• InChIKey: JFIXDBPGMOCNKS-AQTBWJFISA-N
• XLogP: 6.03
• TPSA: 82.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	472.59
LogP ≤ 5	6.03
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide?

The IUPAC name of (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide (CID 46932634) is (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide.

What is the SMILES notation for (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide?

The canonical SMILES for (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide is COc1ccc(COc2c(/C=C\C(=O)Nc3ccccc3N)ccc(OC)c2CC=C(C)C)cc1.

What is the InChIKey of (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide?

The InChIKey is JFIXDBPGMOCNKS-AQTBWJFISA-N. The full InChI is InChI=1S/C29H32N2O4/c1-20(2)9-16-24-27(34-4)17-12-22(13-18-28(32)31-26-8-6-5-7-25(26)30)29(24)35-19-21-10-14-23(33-3)15-11-21/h5-15,17-18H,16,19,30H2,1-4H3,(H,31,32)/b18-13-.

What are the key properties of (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide?

(Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide has a molecular weight of 472.59 g/mol, XLogP of 6.03, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-N-(2-aminophenyl)-3-[4-methoxy-2-[(4-methoxyphenyl)methoxy]-3-(3-methylbut-2-enyl)phenyl]prop-2-enamide is sourced from PubChem (CID 46932634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).