N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide

C13H24N4O3 — CID 76920181

IUPACN-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)CN(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C13H24N4O3/c1-16(2)10(18)9-17(3)12(19)13(11(14)15-20)7-5-4-6-8-13/h20H,4-9H2,1-3H3,(H2,14,15)
InChIKeyLRUXXSYBVMBJST-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.23
Rot. Bonds4

About N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide

N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide (PubChem CID 76920181) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
PubChem CID76920181
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC NameN-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide
SMILESCN(C)C(=O)CN(C)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C13H24N4O3/c1-16(2)10(18)9-17(3)12(19)13(11(14)15-20)7-5-4-6-8-13/h20H,4-9H2,1-3H3,(H2,14,15)
InChIKeyLRUXXSYBVMBJST-UHFFFAOYSA-N
XLogP0.23
TPSA99.23 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide?
The IUPAC name of N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide (CID 76920181) is N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide.
What is the SMILES notation for N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide?
The canonical SMILES for N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide is CN(C)C(=O)CN(C)C(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide?
The InChIKey is LRUXXSYBVMBJST-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-16(2)10(18)9-17(3)12(19)13(11(14)15-20)7-5-4-6-8-13/h20H,4-9H2,1-3H3,(H2,14,15).
What are the key properties of N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide?
N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 0.23, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(dimethylamino)-2-oxoethyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclohexane-1-carboxamide is sourced from PubChem (CID 76920181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).