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

C16H23N3O2 — CID 80592200

IUPAC1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1cccc(CN(C)C(=O)C2(/C(N)=N/O)CC(C)C2)c1
InChIInChI=1S/C16H23N3O2/c1-11-5-4-6-13(7-11)10-19(3)15(20)16(14(17)18-21)8-12(2)9-16/h4-7,12,21H,8-10H2,1-3H3,(H2,17,18)
InChIKeyLVVHOJQUZROYPU-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.12
Rot. Bonds4

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

1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide (PubChem CID 80592200) 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-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide.

Molecular Properties

Compound Name1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
PubChem CID80592200
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
SMILESCc1cccc(CN(C)C(=O)C2(/C(N)=N/O)CC(C)C2)c1
InChIInChI=1S/C16H23N3O2/c1-11-5-4-6-13(7-11)10-19(3)15(20)16(14(17)18-21)8-12(2)9-16/h4-7,12,21H,8-10H2,1-3H3,(H2,17,18)
InChIKeyLVVHOJQUZROYPU-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-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(2-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592201
1-amino-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclohexane-1-carboxamide
CID 64551887
1-carbamothioyl-N,3-dimethyl-N-[(4-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80592106
N-(4-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80598056
1-(aminomethyl)-N-methyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 80588544
N-[(3-chlorophenyl)methyl]-1-cyano-N,3-dimethylcyclobutane-1-carboxamide
CID 80502296
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 80598391
3-amino-N-methyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide
CID 115161620
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxy-5-methylphenyl)-3-methylcyclobutane-1-carboxamide
CID 80593283
1-methyl-1-[(3-methylphenyl)methyl]guanidine
CID 44827695
3-amino-1-methyl-1-[(3-methylphenyl)methyl]urea
CID 61411496
ethyl N-methyl-N-[(3-methylphenyl)methyl]carbamate
CID 60755647

Frequently Asked Questions

What is the IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide?
The IUPAC name of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide (CID 80592200) is 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide.
What is the SMILES notation for 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide?
The canonical SMILES for 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide is Cc1cccc(CN(C)C(=O)C2(/C(N)=N/O)CC(C)C2)c1.
What is the InChIKey of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide?
The InChIKey is LVVHOJQUZROYPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11-5-4-6-13(7-11)10-19(3)15(20)16(14(17)18-21)8-12(2)9-16/h4-7,12,21H,8-10H2,1-3H3,(H2,17,18).
What are the key properties of 1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide?
1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethyl-N-[(3-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-[(3-methylphenyl)methyl]cyclobutane-1-carboxamide is sourced from PubChem (CID 80592200), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).