1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide

C24H30N2O2 — CID 162051224

IUPAC1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide
SMILESC=C(C=CC(=O)C(C)C)NC(=O)c1cc(-c2ccc(CC(C)C)cc2)cn1C
InChIInChI=1S/C24H30N2O2/c1-16(2)13-19-8-10-20(11-9-19)21-14-22(26(6)15-21)24(28)25-18(5)7-12-23(27)17(3)4/h7-12,14-17H,5,13H2,1-4,6H3,(H,25,28)
InChIKeyYYEDOVQESTVCTI-UHFFFAOYSA-N
MW378.52 g/mol
LogP4.92
Rot. Bonds8

About 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide

1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide (PubChem CID 162051224) has the molecular formula C24H30N2O2 and a molecular weight of 378.52 g/mol. Its IUPAC name is 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide.

Molecular Properties

Compound Name1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide
PubChem CID162051224
Molecular FormulaC24H30N2O2
Molecular Weight378.52 g/mol
Exact Mass378.23
IUPAC Name1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide
SMILESC=C(C=CC(=O)C(C)C)NC(=O)c1cc(-c2ccc(CC(C)C)cc2)cn1C
InChIInChI=1S/C24H30N2O2/c1-16(2)13-19-8-10-20(11-9-19)21-14-22(26(6)15-21)24(28)25-18(5)7-12-23(27)17(3)4/h7-12,14-17H,5,13H2,1-4,6H3,(H,25,28)
InChIKeyYYEDOVQESTVCTI-UHFFFAOYSA-N
XLogP4.92
TPSA51.10 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.52
LogP ≤ 54.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide?
The IUPAC name of 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide (CID 162051224) is 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide.
What is the SMILES notation for 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide?
The canonical SMILES for 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide is C=C(C=CC(=O)C(C)C)NC(=O)c1cc(-c2ccc(CC(C)C)cc2)cn1C.
What is the InChIKey of 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide?
The InChIKey is YYEDOVQESTVCTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2/c1-16(2)13-19-8-10-20(11-9-19)21-14-22(26(6)15-21)24(28)25-18(5)7-12-23(27)17(3)4/h7-12,14-17H,5,13H2,1-4,6H3,(H,25,28).
What are the key properties of 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide?
1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide has a molecular weight of 378.52 g/mol, XLogP of 4.92, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-N-(6-methyl-5-oxohepta-1,3-dien-2-yl)-4-[4-(2-methylpropyl)phenyl]pyrrole-2-carboxamide is sourced from PubChem (CID 162051224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).