N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

C17H28N2O3 — CID 145076971

IUPACN-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CN2C(=O)CC(C)C2=O)CC1
InChIInChI=1S/C17H28N2O3/c1-3-4-9-18-16(21)14-7-5-13(6-8-14)11-19-15(20)10-12(2)17(19)22/h12-14H,3-11H2,1-2H3,(H,18,21)
InChIKeyKMMVXNRQHACVAZ-UHFFFAOYSA-N
MW308.42 g/mol
LogP2.10
Rot. Bonds6

About N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide

N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (PubChem CID 145076971) has the molecular formula C17H28N2O3 and a molecular weight of 308.42 g/mol. Its IUPAC name is N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
PubChem CID145076971
Molecular FormulaC17H28N2O3
Molecular Weight308.42 g/mol
Exact Mass308.21
IUPAC NameN-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide
SMILESCCCCNC(=O)C1CCC(CN2C(=O)CC(C)C2=O)CC1
InChIInChI=1S/C17H28N2O3/c1-3-4-9-18-16(21)14-7-5-13(6-8-14)11-19-15(20)10-12(2)17(19)22/h12-14H,3-11H2,1-2H3,(H,18,21)
InChIKeyKMMVXNRQHACVAZ-UHFFFAOYSA-N
XLogP2.10
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.42
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

ethane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxylic acid
CID 145431015
ethane;methane;4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-(4-methylpiperidin-1-yl)-6-oxohexyl]cyclohexane-1-carboxamide;molecular hydrogen
CID 145076822
(3S)-3-methyl-1-[[4-(2-methylpropanoyl)cyclohexyl]methyl]pyrrolidine-2,5-dione
CID 134510381
4-[(3-tert-butyl-2,5-dioxopyrrolidin-1-yl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 170672640
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-ethylcyclohexane-1-carboxamide
CID 166992011
4-[(3-butan-2-yl-2,5-dioxopyrrolidin-1-yl)methyl]-N-[6-oxo-6-(3-propan-2-ylpyrrolidin-1-yl)hexyl]cyclohexane-1-carboxamide
CID 145076473
1-butyl-3-methylpyrrolidine-2,5-dione
CID 15757781
(3S)-1-butyl-3-methylpyrrolidine-2,5-dione
CID 98085422
1-[(4-acetylcyclohexyl)methyl]-3-ethylpyrrolidine-2,5-dione;ethane;methane
CID 154687931
N-[4-(butylamino)-4-oxobutyl]cyclopropanecarboxamide
CID 3067803
N-(2-butoxyethyl)-3-(3-methyl-2,5-dioxopyrrolidin-1-yl)propanamide
CID 163865588
6-[[4-[[3-(5-aminopentylsulfanyl)-2,5-dioxopyrrolidin-1-yl]methyl]cyclohexanecarbonyl]amino]hexoxy-sulfanylphosphinous acid
CID 170585179

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The IUPAC name of N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide (CID 145076971) is N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide.
What is the SMILES notation for N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The canonical SMILES for N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is CCCCNC(=O)C1CCC(CN2C(=O)CC(C)C2=O)CC1.
What is the InChIKey of N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
The InChIKey is KMMVXNRQHACVAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N2O3/c1-3-4-9-18-16(21)14-7-5-13(6-8-14)11-19-15(20)10-12(2)17(19)22/h12-14H,3-11H2,1-2H3,(H,18,21).
What are the key properties of N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide?
N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide has a molecular weight of 308.42 g/mol, XLogP of 2.10, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[(3-methyl-2,5-dioxopyrrolidin-1-yl)methyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 145076971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).