(E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

C32H41N3O2 — CID 145100156

About (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide

(E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (PubChem CID 145100156) has the molecular formula C32H41N3O2 and a molecular weight of 499.70 g/mol. Its IUPAC name is (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
• PubChem CID: 145100156
• Molecular Formula: C32H41N3O2
• Molecular Weight: 499.70 g/mol
• Exact Mass: 499.32
• IUPAC Name: (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide
• SMILES: COc1ccccc1CCN(Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1)C(C)C
• InChI: InChI=1S/C32H41N3O2/c1-26(2)35(23-20-30-12-6-7-13-31(30)37-3)25-29-16-14-27(15-17-29)10-5-4-8-22-34-32(36)19-18-28-11-9-21-33-24-28/h6-7,9,11-19,21,24,26H,4-5,8,10,20,22-23,25H2,1-3H3,(H,34,36)/b19-18+
• InChIKey: ABJJGWMLNQSGAZ-VHEBQXMUSA-N
• XLogP: 6.09
• TPSA: 54.46 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 15
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.70
LogP ≤ 5	6.09
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?

The IUPAC name of (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide (CID 145100156) is (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide.

What is the SMILES notation for (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?

The canonical SMILES for (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is COc1ccccc1CCN(Cc1ccc(CCCCCNC(=O)/C=C/c2cccnc2)cc1)C(C)C.

What is the InChIKey of (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?

The InChIKey is ABJJGWMLNQSGAZ-VHEBQXMUSA-N. The full InChI is InChI=1S/C32H41N3O2/c1-26(2)35(23-20-30-12-6-7-13-31(30)37-3)25-29-16-14-27(15-17-29)10-5-4-8-22-34-32(36)19-18-28-11-9-21-33-24-28/h6-7,9,11-19,21,24,26H,4-5,8,10,20,22-23,25H2,1-3H3,(H,34,36)/b19-18+.

What are the key properties of (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide?

(E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide has a molecular weight of 499.70 g/mol, XLogP of 6.09, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[5-[4-[[2-(2-methoxyphenyl)ethyl-propan-2-ylamino]methyl]phenyl]pentyl]-3-pyridin-3-ylprop-2-enamide is sourced from PubChem (CID 145100156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).