1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

C34H47N3O4 — CID 136502349

IUPAC1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCCC(C)/N=C(\CCCOc1ccccc1)C1=C(O)C(CC(C)C)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C34H47N3O4/c1-6-36(7-2)22-14-16-26(5)35-29(21-15-23-41-28-19-12-9-13-20-28)31-32(38)30(24-25(3)4)37(34(31)40)33(39)27-17-10-8-11-18-27/h8-13,17-20,25-26,30,38H,6-7,14-16,21-24H2,1-5H3/b35-29+
InChIKeyHCYXOJAPQWPOCZ-OZMGXUMRSA-N
MW561.77 g/mol
LogP6.71
Rot. Bonds16

About 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one

1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (PubChem CID 136502349) has the molecular formula C34H47N3O4 and a molecular weight of 561.77 g/mol. Its IUPAC name is 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.

Molecular Properties

Compound Name1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
PubChem CID136502349
Molecular FormulaC34H47N3O4
Molecular Weight561.77 g/mol
Exact Mass561.36
IUPAC Name1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one
SMILESCCN(CC)CCCC(C)/N=C(\CCCOc1ccccc1)C1=C(O)C(CC(C)C)N(C(=O)c2ccccc2)C1=O
InChIInChI=1S/C34H47N3O4/c1-6-36(7-2)22-14-16-26(5)35-29(21-15-23-41-28-19-12-9-13-20-28)31-32(38)30(24-25(3)4)37(34(31)40)33(39)27-17-10-8-11-18-27/h8-13,17-20,25-26,30,38H,6-7,14-16,21-24H2,1-5H3/b35-29+
InChIKeyHCYXOJAPQWPOCZ-OZMGXUMRSA-N
XLogP6.71
TPSA82.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.77
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The IUPAC name of 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one (CID 136502349) is 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one.
What is the SMILES notation for 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The canonical SMILES for 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is CCN(CC)CCCC(C)/N=C(\CCCOc1ccccc1)C1=C(O)C(CC(C)C)N(C(=O)c2ccccc2)C1=O.
What is the InChIKey of 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
The InChIKey is HCYXOJAPQWPOCZ-OZMGXUMRSA-N. The full InChI is InChI=1S/C34H47N3O4/c1-6-36(7-2)22-14-16-26(5)35-29(21-15-23-41-28-19-12-9-13-20-28)31-32(38)30(24-25(3)4)37(34(31)40)33(39)27-17-10-8-11-18-27/h8-13,17-20,25-26,30,38H,6-7,14-16,21-24H2,1-5H3/b35-29+.
What are the key properties of 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one?
1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one has a molecular weight of 561.77 g/mol, XLogP of 6.71, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoyl-4-[N-[5-(diethylamino)pentan-2-yl]-C-(3-phenoxypropyl)carbonimidoyl]-3-hydroxy-2-(2-methylpropyl)-2H-pyrrol-5-one is sourced from PubChem (CID 136502349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).