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

C14H19N3O3 — CID 80597303

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
SMILESCOc1cccc(CNC(=O)C2(/C(N)=N/O)CCC2)c1
InChIInChI=1S/C14H19N3O3/c1-20-11-5-2-4-10(8-11)9-16-13(18)14(6-3-7-14)12(15)17-19/h2,4-5,8,19H,3,6-7,9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyUNELVMTYCOEGEN-UHFFFAOYSA-N
MW277.32 g/mol
LogP1.23
Rot. Bonds5

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

1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide (PubChem CID 80597303) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
PubChem CID80597303
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
SMILESCOc1cccc(CNC(=O)C2(/C(N)=N/O)CCC2)c1
InChIInChI=1S/C14H19N3O3/c1-20-11-5-2-4-10(8-11)9-16-13(18)14(6-3-7-14)12(15)17-19/h2,4-5,8,19H,3,6-7,9H2,1H3,(H2,15,17)(H,16,18)
InChIKeyUNELVMTYCOEGEN-UHFFFAOYSA-N
XLogP1.23
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 51.23
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

N-[(3-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919450
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
1-cyano-N-[(3-methoxyphenyl)methyl]cyclopentane-1-carboxamide
CID 47117713
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(4-methoxyphenyl)methyl]-3-methylcyclobutane-1-carboxamide
CID 80592413
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(4-methoxy-2-methylphenyl)cyclobutane-1-carboxamide
CID 80597046
N-[(4-fluorophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76919837
1-[(E)-N'-hydroxycarbamimidoyl]-N-(pyridin-3-ylmethyl)cyclopropane-1-carboxamide
CID 80591201
1-[(1-hydroxycycloheptyl)methyl]-3-[(3-methoxyphenyl)methyl]urea
CID 111425507
N'-[(3-methoxyphenyl)methyl]oxamide
CID 69052749
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
1-(4-acetamidophenyl)-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide
CID 53110550
1-(cyclopentylidenemethyl)-3-[(3-methoxyphenyl)methyl]urea
CID 108913758

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide (CID 80597303) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide is COc1cccc(CNC(=O)C2(/C(N)=N/O)CCC2)c1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is UNELVMTYCOEGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-20-11-5-2-4-10(8-11)9-16-13(18)14(6-3-7-14)12(15)17-19/h2,4-5,8,19H,3,6-7,9H2,1H3,(H2,15,17)(H,16,18).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 277.32 g/mol, XLogP of 1.23, 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-[(3-methoxyphenyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80597303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).