N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide

C33H58N2O3 — CID 90698509

About N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide

N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide (PubChem CID 90698509) has the molecular formula C33H58N2O3 and a molecular weight of 530.84 g/mol. Its IUPAC name is N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide.

Molecular Properties

• Compound Name: N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide
• PubChem CID: 90698509
• Molecular Formula: C33H58N2O3
• Molecular Weight: 530.84 g/mol
• Exact Mass: 530.44
• IUPAC Name: N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide
• SMILES: C=C(C)C(=O)N(CCCCCCCCC1CCC(CC)C(CC)C1CCC)c1cc(O)n(CCCC)c1O
• InChI: InChI=1S/C33H58N2O3/c1-7-11-22-35-31(36)24-30(33(35)38)34(32(37)25(5)6)23-17-15-13-12-14-16-19-27-21-20-26(9-3)28(10-4)29(27)18-8-2/h24,26-29,36,38H,5,7-23H2,1-4,6H3
• InChIKey: DMKOIFULZFLORE-UHFFFAOYSA-N
• XLogP: 9.22
• TPSA: 65.70 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 18
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.84
LogP ≤ 5	9.22
H-Bond Donors ≤ 5	2
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 N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide?

The IUPAC name of N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide (CID 90698509) is N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide.

What is the SMILES notation for N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide?

The canonical SMILES for N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide is C=C(C)C(=O)N(CCCCCCCCC1CCC(CC)C(CC)C1CCC)c1cc(O)n(CCCC)c1O.

What is the InChIKey of N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide?

The InChIKey is DMKOIFULZFLORE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H58N2O3/c1-7-11-22-35-31(36)24-30(33(35)38)34(32(37)25(5)6)23-17-15-13-12-14-16-19-27-21-20-26(9-3)28(10-4)29(27)18-8-2/h24,26-29,36,38H,5,7-23H2,1-4,6H3.

What are the key properties of N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide?

N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide has a molecular weight of 530.84 g/mol, XLogP of 9.22, 18 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(1-butyl-2,5-dihydroxypyrrol-3-yl)-N-[8-(3,4-diethyl-2-propylcyclohexyl)octyl]-2-methylprop-2-enamide is sourced from PubChem (CID 90698509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).