(E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide

C26H27ClN2O3 — CID 45209048

About (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 45209048) has the molecular formula C26H27ClN2O3 and a molecular weight of 450.97 g/mol. Its IUPAC name is (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

• Compound Name: (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
• PubChem CID: 45209048
• Molecular Formula: C26H27ClN2O3
• Molecular Weight: 450.97 g/mol
• Exact Mass: 450.17
• IUPAC Name: (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide
• SMILES: COCC(C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccccc2Cl)c1
• InChI: InChI=1S/C26H27ClN2O3/c1-20(19-31-2)32-24-8-5-6-22(16-24)18-29(17-21-12-14-28-15-13-21)26(30)11-10-23-7-3-4-9-25(23)27/h3-16,20H,17-19H2,1-2H3/b11-10+
• InChIKey: MQTCFQGWYVJPDT-ZHACJKMWSA-N
• XLogP: 5.39
• TPSA: 51.66 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 10
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	450.97
LogP ≤ 5	5.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?

The IUPAC name of (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 45209048) is (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide.

What is the SMILES notation for (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?

The canonical SMILES for (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide is COCC(C)Oc1cccc(CN(Cc2ccncc2)C(=O)/C=C/c2ccccc2Cl)c1.

What is the InChIKey of (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?

The InChIKey is MQTCFQGWYVJPDT-ZHACJKMWSA-N. The full InChI is InChI=1S/C26H27ClN2O3/c1-20(19-31-2)32-24-8-5-6-22(16-24)18-29(17-21-12-14-28-15-13-21)26(30)11-10-23-7-3-4-9-25(23)27/h3-16,20H,17-19H2,1-2H3/b11-10+.

What are the key properties of (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide?

(E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 450.97 g/mol, XLogP of 5.39, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-(2-chlorophenyl)-N-[[3-(1-methoxypropan-2-yloxy)phenyl]methyl]-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 45209048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).