N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide

C16H23N3O2 — CID 106828692

IUPACN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NCc2ccc(/C(N)=N/O)cc2)CCCCC1
InChIInChI=1S/C16H23N3O2/c1-16(9-3-2-4-10-16)15(20)18-11-12-5-7-13(8-6-12)14(17)19-21/h5-8,21H,2-4,9-11H2,1H3,(H2,17,19)(H,18,20)
InChIKeyXGDCIHKIKNIERT-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.37
Rot. Bonds4

About N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide

N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide (PubChem CID 106828692) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide
PubChem CID106828692
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide
SMILESCC1(C(=O)NCc2ccc(/C(N)=N/O)cc2)CCCCC1
InChIInChI=1S/C16H23N3O2/c1-16(9-3-2-4-10-16)15(20)18-11-12-5-7-13(8-6-12)14(17)19-21/h5-8,21H,2-4,9-11H2,1H3,(H2,17,19)(H,18,20)
InChIKeyXGDCIHKIKNIERT-UHFFFAOYSA-N
XLogP2.37
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.37
H-Bond Donors ≤ 53
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

N-[[4-(hydroxymethyl)phenyl]methyl]-1-methylcyclopentane-1-carboxamide
CID 107231871
N-[[4-(2-aminoethyl)phenyl]methyl]-1-methylcyclohexane-1-carboxamide
CID 106827980
N'-hydroxy-4-[[(1-hydroxycyclohexyl)methylamino]methyl]benzenecarboximidamide
CID 77056304
4-[[(2,2-dimethylcyclopropyl)amino]methyl]-N'-hydroxybenzenecarboximidamide
CID 77031859
N-benzyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920758
N-[(3-bromophenyl)methyl]-1-methylcyclohexane-1-carboxamide
CID 104985996
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylfuran-3-carboxamide
CID 76932639
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-3-methylfuran-2-carboxamide
CID 76932847
5-[[(1-methylcycloheptanecarbonyl)amino]methyl]furan-2-carboxylic acid
CID 120527275
N-[(3-hydroxyphenyl)methyl]-1-methylcyclopentane-1-carboxamide
CID 78962026
N-[(4-bromophenyl)methyl]-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76919332
N-[[4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-methylbenzamide
CID 76932844

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide (CID 106828692) is N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide is CC1(C(=O)NCc2ccc(/C(N)=N/O)cc2)CCCCC1.
What is the InChIKey of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
The InChIKey is XGDCIHKIKNIERT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-16(9-3-2-4-10-16)15(20)18-11-12-5-7-13(8-6-12)14(17)19-21/h5-8,21H,2-4,9-11H2,1H3,(H2,17,19)(H,18,20).
What are the key properties of N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide?
N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide has a molecular weight of 289.38 g/mol, XLogP of 2.37, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]-1-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 106828692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).