N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C12H21N3O2 — CID 80594384

IUPACN-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCC2CC2)(C(N)=NO)C1
InChIInChI=1S/C12H21N3O2/c1-8-6-12(7-8,10(13)15-17)11(16)14-5-4-9-2-3-9/h8-9,17H,2-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyDLIGDJUBQQAGLS-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.07
Rot. Bonds5

About N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80594384) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80594384
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCCC2CC2)(C(N)=NO)C1
InChIInChI=1S/C12H21N3O2/c1-8-6-12(7-8,10(13)15-17)11(16)14-5-4-9-2-3-9/h8-9,17H,2-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyDLIGDJUBQQAGLS-UHFFFAOYSA-N
XLogP1.07
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.32
LogP ≤ 51.07
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(3-cyclopentylpropyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 106014300
N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 104874018
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80596836
N-(cyclohexylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80597288
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-sulfamoylethyl)cyclobutane-1-carboxamide
CID 80597060
N-(2-cyclobutylethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 104864523
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
N-(1-cyclopropylbutan-2-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80594457
N-[3-(diethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80590364
N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80594468
1-(aminomethyl)-3-methyl-N-[2-(4-methylcyclohexyl)ethyl]cyclobutane-1-carboxamide
CID 80598794
N-cyclohexyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80590346

Frequently Asked Questions

What is the IUPAC name of N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 80594384) is N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NCCC2CC2)(C(N)=NO)C1.
What is the InChIKey of N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is DLIGDJUBQQAGLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8-6-12(7-8,10(13)15-17)11(16)14-5-4-9-2-3-9/h8-9,17H,2-7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 239.32 g/mol, XLogP of 1.07, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80594384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).