1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide

C16H23N3O2 — CID 76930818

IUPAC1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccccc1N(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C16H23N3O2/c1-12-8-4-5-9-13(12)19(2)15(20)16(14(17)18-21)10-6-3-7-11-16/h4-5,8-9,21H,3,6-7,10-11H2,1-2H3,(H2,17,18)
InChIKeyQBYLVWOMDRIUGW-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.65
Rot. Bonds3

About 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide (PubChem CID 76930818) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide
PubChem CID76930818
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide
SMILESCc1ccccc1N(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C16H23N3O2/c1-12-8-4-5-9-13(12)19(2)15(20)16(14(17)18-21)10-6-3-7-11-16/h4-5,8-9,21H,3,6-7,10-11H2,1-2H3,(H2,17,18)
InChIKeyQBYLVWOMDRIUGW-UHFFFAOYSA-N
XLogP2.65
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.65
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-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80596819
1-[(Z)-N'-hydroxycarbamimidoyl]-N-(2-methoxyphenyl)-N-methylcyclobutane-1-carboxamide
CID 80596960
1-[methyl-(2-methylphenyl)carbamoyl]cyclobutane-1-carboxylic acid
CID 62097503
N-(4-fluorophenyl)-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopentane-1-carboxamide
CID 76930717
2-hydroxy-1-methyl-1-(2-methylphenyl)guanidine
CID 76944382
1-(aminomethyl)-N-methyl-N-(2-methylphenyl)cyclobutane-1-carboxamide
CID 80587931
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-pyridin-2-ylethyl)cyclopentane-1-carboxamide
CID 76919337
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(1-thiophen-2-ylethyl)cyclohexane-1-carboxamide
CID 76921309
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(pyridin-2-ylmethyl)cyclopentane-1-carboxamide
CID 76920403
N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)-N-methylcycloheptane-1-carboxamide
CID 76919966
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-propan-2-ylcyclopentane-1-carboxamide
CID 76920249
N-cyclohexyl-1-(N'-hydroxycarbamimidoyl)-N-methylcyclopentane-1-carboxamide
CID 76920039

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide (CID 76930818) is 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide is Cc1ccccc1N(C)C(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide?
The InChIKey is QBYLVWOMDRIUGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-12-8-4-5-9-13(12)19(2)15(20)16(14(17)18-21)10-6-3-7-11-16/h4-5,8-9,21H,3,6-7,10-11H2,1-2H3,(H2,17,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 2.65, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-methyl-N-(2-methylphenyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 76930818), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).