N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide

C23H28N2O2 — CID 143434175

IUPACN-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)=C(C(=O)c1c[nH]c(C(=O)NC2CCCC2)c1)C(C)c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-15(2)21(16(3)17-9-5-4-6-10-17)22(26)18-13-20(24-14-18)23(27)25-19-11-7-8-12-19/h4-6,9-10,13-14,16,19,24H,7-8,11-12H2,1-3H3,(H,25,27)
InChIKeyYXOFEHOWYYROSZ-UHFFFAOYSA-N
MW364.49 g/mol
LogP5.01
Rot. Bonds6

About N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide

N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide (PubChem CID 143434175) has the molecular formula C23H28N2O2 and a molecular weight of 364.49 g/mol. Its IUPAC name is N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
PubChem CID143434175
Molecular FormulaC23H28N2O2
Molecular Weight364.49 g/mol
Exact Mass364.22
IUPAC NameN-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide
SMILESCC(C)=C(C(=O)c1c[nH]c(C(=O)NC2CCCC2)c1)C(C)c1ccccc1
InChIInChI=1S/C23H28N2O2/c1-15(2)21(16(3)17-9-5-4-6-10-17)22(26)18-13-20(24-14-18)23(27)25-19-11-7-8-12-19/h4-6,9-10,13-14,16,19,24H,7-8,11-12H2,1-3H3,(H,25,27)
InChIKeyYXOFEHOWYYROSZ-UHFFFAOYSA-N
XLogP5.01
TPSA61.96 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500364.49
LogP ≤ 55.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide (CID 143434175) is N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide is CC(C)=C(C(=O)c1c[nH]c(C(=O)NC2CCCC2)c1)C(C)c1ccccc1.
What is the InChIKey of N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
The InChIKey is YXOFEHOWYYROSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O2/c1-15(2)21(16(3)17-9-5-4-6-10-17)22(26)18-13-20(24-14-18)23(27)25-19-11-7-8-12-19/h4-6,9-10,13-14,16,19,24H,7-8,11-12H2,1-3H3,(H,25,27).
What are the key properties of N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide?
N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide has a molecular weight of 364.49 g/mol, XLogP of 5.01, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-4-[3-methyl-2-(1-phenylethyl)but-2-enoyl]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 143434175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).