(E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide

C30H37N3O2 — CID 42776782

About (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide

(E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide (PubChem CID 42776782) has the molecular formula C30H37N3O2 and a molecular weight of 471.65 g/mol. Its IUPAC name is (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide.

Molecular Properties

• Compound Name: (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
• PubChem CID: 42776782
• Molecular Formula: C30H37N3O2
• Molecular Weight: 471.65 g/mol
• Exact Mass: 471.29
• IUPAC Name: (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide
• SMILES: CCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)/C=C/c1ccccc1
• InChI: InChI=1S/C30H37N3O2/c1-4-5-20-32(29(34)19-18-26-13-8-6-9-14-26)24-30(35)33(25(2)3)23-28-17-12-21-31(28)22-27-15-10-7-11-16-27/h6-19,21,25H,4-5,20,22-24H2,1-3H3/b19-18+
• InChIKey: YDZUVJQVMMDKMH-VHEBQXMUSA-N
• XLogP: 5.62
• TPSA: 45.55 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 12
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.65
LogP ≤ 5	5.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?

The IUPAC name of (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide (CID 42776782) is (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide.

What is the SMILES notation for (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?

The canonical SMILES for (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide is CCCCN(CC(=O)N(Cc1cccn1Cc1ccccc1)C(C)C)C(=O)/C=C/c1ccccc1.

What is the InChIKey of (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?

The InChIKey is YDZUVJQVMMDKMH-VHEBQXMUSA-N. The full InChI is InChI=1S/C30H37N3O2/c1-4-5-20-32(29(34)19-18-26-13-8-6-9-14-26)24-30(35)33(25(2)3)23-28-17-12-21-31(28)22-27-15-10-7-11-16-27/h6-19,21,25H,4-5,20,22-24H2,1-3H3/b19-18+.

What are the key properties of (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide?

(E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide has a molecular weight of 471.65 g/mol, XLogP of 5.62, 12 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-N-[2-[(1-benzylpyrrol-2-yl)methyl-propan-2-ylamino]-2-oxoethyl]-N-butyl-3-phenylprop-2-enamide is sourced from PubChem (CID 42776782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).