N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C12H21N3O2 — CID 80596836

IUPACN-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC2CCC2)(C(N)=NO)C1
InChIInChI=1S/C12H21N3O2/c1-8-5-12(6-8,10(13)15-17)11(16)14-7-9-3-2-4-9/h8-9,17H,2-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyXGIDIDDEKWXDOO-UHFFFAOYSA-N
MW239.32 g/mol
LogP1.07
Rot. Bonds4

About N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80596836) has the molecular formula C12H21N3O2 and a molecular weight of 239.32 g/mol. Its IUPAC name is N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80596836
Molecular FormulaC12H21N3O2
Molecular Weight239.32 g/mol
Exact Mass239.16
IUPAC NameN-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCC2CCC2)(C(N)=NO)C1
InChIInChI=1S/C12H21N3O2/c1-8-5-12(6-8,10(13)15-17)11(16)14-7-9-3-2-4-9/h8-9,17H,2-7H2,1H3,(H2,13,15)(H,14,16)
InChIKeyXGIDIDDEKWXDOO-UHFFFAOYSA-N
XLogP1.07
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
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-(cyclohexylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80597288
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919567
N-(3-cyclopentylpropyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 106014300
N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80594384
1-carbamothioyl-N-(cyclohexylmethyl)-3-methylcyclobutane-1-carboxamide
CID 80593156
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
N-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 104874018
1-(N'-hydroxycarbamimidoyl)-N-[(1-methylpiperidin-4-yl)methyl]cyclobutane-1-carboxamide
CID 80597258
N-cyclohexyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80590346
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-sulfamoylethyl)cyclobutane-1-carboxamide
CID 80597060
4-(N'-hydroxycarbamimidoyl)-N-(oxan-4-ylmethyl)oxane-4-carboxamide
CID 76951306
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592413

Frequently Asked Questions

What is the IUPAC name of N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 80596836) is N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is CC1CC(C(=O)NCC2CCC2)(C(N)=NO)C1.
What is the InChIKey of N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is XGIDIDDEKWXDOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O2/c1-8-5-12(6-8,10(13)15-17)11(16)14-7-9-3-2-4-9/h8-9,17H,2-7H2,1H3,(H2,13,15)(H,14,16).
What are the key properties of N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 239.32 g/mol, XLogP of 1.07, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80596836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).