1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide

C15H21N3O3 — CID 80592413

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2(/C(N)=N/O)CC(C)C2)cc1
InChIInChI=1S/C15H21N3O3/c1-10-7-15(8-10,13(16)18-20)14(19)17-9-11-3-5-12(21-2)6-4-11/h3-6,10,20H,7-9H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyLZRBFGXBGFRVIZ-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.47
Rot. Bonds5

About 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide (PubChem CID 80592413) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
PubChem CID80592413
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
SMILESCOc1ccc(CNC(=O)C2(/C(N)=N/O)CC(C)C2)cc1
InChIInChI=1S/C15H21N3O3/c1-10-7-15(8-10,13(16)18-20)14(19)17-9-11-3-5-12(21-2)6-4-11/h3-6,10,20H,7-9H2,1-2H3,(H2,16,18)(H,17,19)
InChIKeyLZRBFGXBGFRVIZ-UHFFFAOYSA-N
XLogP1.47
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.47
H-Bond Donors ≤ 53
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-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(thiophen-3-ylmethyl)cyclobutane-1-carboxamide
CID 80594281
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(6-methyl-3-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 80597504
N-(furan-2-ylmethyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methylcyclobutane-1-carboxamide
CID 80591421
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 80597303
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(5-methyl-1,3-oxazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 106375713
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 80594364
N'-[(4-methoxyphenyl)methyl]oxamide
CID 2243752
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(1-methylimidazol-2-yl)methyl]cyclobutane-1-carboxamide
CID 80593971
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(4-propylphenyl)cyclobutane-1-carboxamide
CID 80593406
cis-(1S,2R)-N-[(4-methoxyphenyl)methyl]-2-methylcyclopropane-1-carboxamide
CID 7772441

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide (CID 80592413) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide is COc1ccc(CNC(=O)C2(/C(N)=N/O)CC(C)C2)cc1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide?
The InChIKey is LZRBFGXBGFRVIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-10-7-15(8-10,13(16)18-20)14(19)17-9-11-3-5-12(21-2)6-4-11/h3-6,10,20H,7-9H2,1-2H3,(H2,16,18)(H,17,19).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide has a molecular weight of 291.35 g/mol, XLogP of 1.47, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80592413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).