(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide

C25H28ClN3O2 — CID 108848318

About (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide

(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (PubChem CID 108848318) has the molecular formula C25H28ClN3O2 and a molecular weight of 437.97 g/mol. Its IUPAC name is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

Molecular Properties

• Compound Name: (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• PubChem CID: 108848318
• Molecular Formula: C25H28ClN3O2
• Molecular Weight: 437.97 g/mol
• Exact Mass: 437.19
• IUPAC Name: (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide
• SMILES: CCC(NC(=O)/C(C#N)=C\Nc1cc(C)c(Cl)cc1OC)c1ccc2c(c1)CCCC2
• InChI: InChI=1S/C25H28ClN3O2/c1-4-22(19-10-9-17-7-5-6-8-18(17)12-19)29-25(30)20(14-27)15-28-23-11-16(2)21(26)13-24(23)31-3/h9-13,15,22,28H,4-8H2,1-3H3,(H,29,30)/b20-15-
• InChIKey: YXNBFXAQUXFSPI-HKWRFOASSA-N
• XLogP: 5.62
• TPSA: 74.15 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.97
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The IUPAC name of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide (CID 108848318) is (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide.

What is the SMILES notation for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The canonical SMILES for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is CCC(NC(=O)/C(C#N)=C\Nc1cc(C)c(Cl)cc1OC)c1ccc2c(c1)CCCC2.

What is the InChIKey of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

The InChIKey is YXNBFXAQUXFSPI-HKWRFOASSA-N. The full InChI is InChI=1S/C25H28ClN3O2/c1-4-22(19-10-9-17-7-5-6-8-18(17)12-19)29-25(30)20(14-27)15-28-23-11-16(2)21(26)13-24(23)31-3/h9-13,15,22,28H,4-8H2,1-3H3,(H,29,30)/b20-15-.

What are the key properties of (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide?

(Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide has a molecular weight of 437.97 g/mol, XLogP of 5.62, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-(4-chloro-2-methoxy-5-methylanilino)-2-cyano-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]prop-2-enamide is sourced from PubChem (CID 108848318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).