1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide

C13H24N4O2 — CID 80594203

IUPAC1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide
SMILESCN(CCN1CCCC1)C(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C13H24N4O2/c1-16(9-10-17-7-2-3-8-17)12(18)13(5-4-6-13)11(14)15-19/h19H,2-10H2,1H3,(H2,14,15)
InChIKeyVACDROSPSJFVOR-UHFFFAOYSA-N
MW268.36 g/mol
LogP0.46
Rot. Bonds5

About 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide (PubChem CID 80594203) has the molecular formula C13H24N4O2 and a molecular weight of 268.36 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide
PubChem CID80594203
Molecular FormulaC13H24N4O2
Molecular Weight268.36 g/mol
Exact Mass268.19
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide
SMILESCN(CCN1CCCC1)C(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C13H24N4O2/c1-16(9-10-17-7-2-3-8-17)12(18)13(5-4-6-13)11(14)15-19/h19H,2-10H2,1H3,(H2,14,15)
InChIKeyVACDROSPSJFVOR-UHFFFAOYSA-N
XLogP0.46
TPSA82.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.36
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

1-carbamothioyl-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclopentane-1-carboxamide
CID 63210907
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80594713
1-(N'-hydroxycarbamimidoyl)-N-(5-hydroxypentyl)-N-methylcyclohexane-1-carboxamide
CID 107201861
N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
CID 76920181
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
CID 104871085
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80591437
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(2-pyridin-2-ylethyl)cyclobutane-1-carboxamide
CID 80590459
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
CID 76920076
N-(cyclohexylmethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
CID 76921659
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80597435
N'-hydroxy-1-(pyrrolidine-1-carbonyl)cyclobutane-1-carboximidamide
CID 80591499
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopropane-1-carboxamide
CID 80596971

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide (CID 80594203) is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide is CN(CCN1CCCC1)C(=O)C1(C(N)=NO)CCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide?
The InChIKey is VACDROSPSJFVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O2/c1-16(9-10-17-7-2-3-8-17)12(18)13(5-4-6-13)11(14)15-19/h19H,2-10H2,1H3,(H2,14,15).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide has a molecular weight of 268.36 g/mol, XLogP of 0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyrrolidin-1-ylethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80594203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).