1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide

C12H19N5O2 — CID 80593971

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCc2nccn2C)(/C(N)=N/O)C1
InChIInChI=1S/C12H19N5O2/c1-8-5-12(6-8,10(13)16-19)11(18)15-7-9-14-3-4-17(9)2/h3-4,8,19H,5-7H2,1-2H3,(H2,13,16)(H,15,18)
InChIKeyCNWCDVXATCCPKB-UHFFFAOYSA-N
MW265.32 g/mol
LogP0.20
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide (PubChem CID 80593971) has the molecular formula C12H19N5O2 and a molecular weight of 265.32 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
PubChem CID80593971
Molecular FormulaC12H19N5O2
Molecular Weight265.32 g/mol
Exact Mass265.15
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
SMILESCC1CC(C(=O)NCc2nccn2C)(/C(N)=N/O)C1
InChIInChI=1S/C12H19N5O2/c1-8-5-12(6-8,10(13)16-19)11(18)15-7-9-14-3-4-17(9)2/h3-4,8,19H,5-7H2,1-2H3,(H2,13,16)(H,15,18)
InChIKeyCNWCDVXATCCPKB-UHFFFAOYSA-N
XLogP0.20
TPSA105.53 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.32
LogP ≤ 50.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 80594364
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 80597504
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 106375713
N-(furan-2-ylmethyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80591421
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide
CID 80594281
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80596836
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopropane-1-carboxamide
CID 80593803
1-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-1-methyl-3-[(1-methylimidazol-2-yl)methyl]urea
CID 96520297
N-(cyclohexylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80597288
2-amino-1-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclopentane-1-carboxamide
CID 82768436
1-(N'-hydroxycarbamimidoyl)-N-[(4-methyl-1,2,4-triazol-3-yl)methyl]cyclohexane-1-carboxamide
CID 76936040

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide (CID 80593971) is 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide is CC1CC(C(=O)NCc2nccn2C)(/C(N)=N/O)C1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide?
The InChIKey is CNWCDVXATCCPKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N5O2/c1-8-5-12(6-8,10(13)16-19)11(18)15-7-9-14-3-4-17(9)2/h3-4,8,19H,5-7H2,1-2H3,(H2,13,16)(H,15,18).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide has a molecular weight of 265.32 g/mol, XLogP of 0.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80593971), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).