4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide

C17H28N2O3 — CID 130220003

IUPAC4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
SMILESCC(C)CCNC(=O)C1CCC(CN2C(=O)C=CC2O)CC1
InChIInChI=1S/C17H28N2O3/c1-12(2)9-10-18-17(22)14-5-3-13(4-6-14)11-19-15(20)7-8-16(19)21/h7-8,12-15,20H,3-6,9-11H2,1-2H3,(H,18,22)
InChIKeyICBWALAHCKMMNM-UHFFFAOYSA-N
MW308.42 g/mol
LogP1.67
Rot. Bonds6

About 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide

4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide (PubChem CID 130220003) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
PubChem CID130220003
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC Name4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide
SMILESCC(C)CCNC(=O)C1CCC(CN2C(=O)C=CC2O)CC1
InChIInChI=1S/C17H28N2O3/c1-12(2)9-10-18-17(22)14-5-3-13(4-6-14)11-19-15(20)7-8-16(19)21/h7-8,12-15,20H,3-6,9-11H2,1-2H3,(H,18,22)
InChIKeyICBWALAHCKMMNM-UHFFFAOYSA-N
XLogP1.67
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 51.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The IUPAC name of 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide (CID 130220003) is 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The canonical SMILES for 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide is CC(C)CCNC(=O)C1CCC(CN2C(=O)C=CC2O)CC1.
What is the InChIKey of 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
The InChIKey is ICBWALAHCKMMNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-12(2)9-10-18-17(22)14-5-3-13(4-6-14)11-19-15(20)7-8-16(19)21/h7-8,12-15,20H,3-6,9-11H2,1-2H3,(H,18,22).
What are the key properties of 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide?
4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide has a molecular weight of 308.42 g/mol, XLogP of 1.67, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-hydroxy-5-oxo-2H-pyrrol-1-yl)methyl]-N-(3-methylbutyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 130220003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).