1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide

C14H27N3O3 — CID 104877300

IUPAC1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
SMILESCC(C)COCCNC(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C14H27N3O3/c1-11(2)10-20-9-8-16-13(18)14(12(15)17-19)6-4-3-5-7-14/h11,19H,3-10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyVGGMUZFCJMQTIP-UHFFFAOYSA-N
MW285.39 g/mol
LogP1.47
Rot. Bonds7

About 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide

1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide (PubChem CID 104877300) has the molecular formula C14H27N3O3 and a molecular weight of 285.39 g/mol. Its IUPAC name is 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide.

Molecular Properties

Compound Name1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
PubChem CID104877300
Molecular FormulaC14H27N3O3
Molecular Weight285.39 g/mol
Exact Mass285.21
IUPAC Name1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide
SMILESCC(C)COCCNC(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C14H27N3O3/c1-11(2)10-20-9-8-16-13(18)14(12(15)17-19)6-4-3-5-7-14/h11,19H,3-10H2,1-2H3,(H2,15,17)(H,16,18)
InChIKeyVGGMUZFCJMQTIP-UHFFFAOYSA-N
XLogP1.47
TPSA96.94 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.39
LogP ≤ 51.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclopentane-1-carboxamide
CID 104877293
N-[2-(2-amino-2-oxoethoxy)ethyl]-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 106240207
1-(N'-hydroxycarbamimidoyl)-N-[2-(2,2,2-trifluoroethoxy)ethyl]cyclopentane-1-carboxamide
CID 77009358
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
1-(N'-hydroxycarbamimidoyl)-N-propylcycloheptane-1-carboxamide
CID 76920116
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76920211
1-(N'-hydroxycarbamimidoyl)-N-(3-methoxy-2-methylpropyl)cyclohexane-1-carboxamide
CID 76930746
N-(3-amino-3-oxopropyl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920303
N-(2-acetamidoethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920298
1-(N'-hydroxycarbamimidoyl)-N-[3-[methyl(propan-2-yl)amino]propyl]cyclohexane-1-carboxamide
CID 106041260
1-(N'-hydroxycarbamimidoyl)-N-[3-(methylamino)-3-oxopropyl]cycloheptane-1-carboxamide
CID 76927089
1-(N'-hydroxycarbamimidoyl)-N-(2-methoxypropyl)cycloheptane-1-carboxamide
CID 102699996

Frequently Asked Questions

What is the IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide?
The IUPAC name of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide (CID 104877300) is 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide.
What is the SMILES notation for 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide?
The canonical SMILES for 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide is CC(C)COCCNC(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide?
The InChIKey is VGGMUZFCJMQTIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O3/c1-11(2)10-20-9-8-16-13(18)14(12(15)17-19)6-4-3-5-7-14/h11,19H,3-10H2,1-2H3,(H2,15,17)(H,16,18).
What are the key properties of 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide?
1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide has a molecular weight of 285.39 g/mol, XLogP of 1.47, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(N'-hydroxycarbamimidoyl)-N-[2-(2-methylpropoxy)ethyl]cyclohexane-1-carboxamide is sourced from PubChem (CID 104877300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).