1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide

C16H23N3O2 — CID 80592201

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccccc1CN(C)C(=O)C1(/C(N)=N/O)CC(C)C1
InChIInChI=1S/C16H23N3O2/c1-11-8-16(9-11,14(17)18-21)15(20)19(3)10-13-7-5-4-6-12(13)2/h4-7,11,21H,8-10H2,1-3H3,(H2,17,18)
InChIKeyMWLOQLJFSFGSCJ-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.12
Rot. Bonds4

About 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide

1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide (PubChem CID 80592201) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
PubChem CID80592201
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1ccccc1CN(C)C(=O)C1(/C(N)=N/O)CC(C)C1
InChIInChI=1S/C16H23N3O2/c1-11-8-16(9-11,14(17)18-21)15(20)19(3)10-13-7-5-4-6-12(13)2/h4-7,11,21H,8-10H2,1-3H3,(H2,17,18)
InChIKeyMWLOQLJFSFGSCJ-UHFFFAOYSA-N
XLogP2.12
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

1-carbamothioyl-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80588928
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592200
1-carbamothioyl-N-[(2-fluorophenyl)methyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80589205
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N,3-dimethylcyclobutane-1-carboxamide
CID 104871098
3-amino-3-hydroxyimino-N-methyl-N-[(2-methylphenyl)methyl]propanamide
CID 55135540
N-methyl-N-[(2-methylphenyl)methyl]-1-phenylcyclopropane-1-carboxamide
CID 134028500
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 80598391
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 113426194
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-[(3-methyl-2-pyridinyl)methyl]cyclobutane-1-carboxamide
CID 80594364
N,4-dimethyl-N-[(2-methylphenyl)methyl]piperidine-1-carboxamide
CID 116654477
1-[(Z)-N'-hydroxycarbamimidoyl]-N-methyl-N-(pyridin-2-ylmethyl)cyclobutane-1-carboxamide
CID 80597062

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide (CID 80592201) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide is Cc1ccccc1CN(C)C(=O)C1(/C(N)=N/O)CC(C)C1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is MWLOQLJFSFGSCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-8-16(9-11,14(17)18-21)15(20)19(3)10-13-7-5-4-6-12(13)2/h4-7,11,21H,8-10H2,1-3H3,(H2,17,18).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 2.12, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80592201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).