N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

C13H24N4O3 — CID 106346880

IUPACN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESCC(C)C(NC(=O)C1(C(N)=NO)CCCCC1)C(N)=O
InChIInChI=1S/C13H24N4O3/c1-8(2)9(10(14)18)16-12(19)13(11(15)17-20)6-4-3-5-7-13/h8-9,20H,3-7H2,1-2H3,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyUIHROFLHCRONPA-UHFFFAOYSA-N
MW284.36 g/mol
LogP0.31
Rot. Bonds5

About N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (PubChem CID 106346880) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
PubChem CID106346880
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC NameN-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESCC(C)C(NC(=O)C1(C(N)=NO)CCCCC1)C(N)=O
InChIInChI=1S/C13H24N4O3/c1-8(2)9(10(14)18)16-12(19)13(11(15)17-20)6-4-3-5-7-13/h8-9,20H,3-7H2,1-2H3,(H2,14,18)(H2,15,17)(H,16,19)
InChIKeyUIHROFLHCRONPA-UHFFFAOYSA-N
XLogP0.31
TPSA130.80 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 50.31
H-Bond Donors ≤ 54
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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Related Compounds

1-amino-N-(1-amino-3-methyl-1-oxobutan-2-yl)cyclohexane-1-carboxamide
CID 106344921
N-(1-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76920486
N-hexan-3-yl-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76935982
N-(1-cyclopentylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 77020487
1-(N'-hydroxycarbamimidoyl)-N-(1-methylsulfanylbutan-2-yl)cyclopentane-1-carboxamide
CID 113495161
1-(N'-hydroxycarbamimidoyl)-N-(4-methylsulfanylbutan-2-yl)cycloheptane-1-carboxamide
CID 104864374
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-carbamothioylcyclopropane-1-carboxamide
CID 106345625
1-(N'-hydroxycarbamimidoyl)-N-[1-(oxolan-2-yl)ethyl]cycloheptane-1-carboxamide
CID 76919474
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclohexane-1-carboxamide
CID 76920434
N-(1-amino-1-hydroxyimino-3-methylbutan-2-yl)-1-methylcyclohexane-1-carboxamide
CID 106828708
N-(1-cyclohexylethyl)-1-(N'-hydroxycarbamimidoyl)cyclopropane-1-carboxamide
CID 80596677
N-(1-ethoxypropan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclopentane-1-carboxamide
CID 76921488

Frequently Asked Questions

What is the IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (CID 106346880) is N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is CC(C)C(NC(=O)C1(C(N)=NO)CCCCC1)C(N)=O.
What is the InChIKey of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The InChIKey is UIHROFLHCRONPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-8(2)9(10(14)18)16-12(19)13(11(15)17-20)6-4-3-5-7-13/h8-9,20H,3-7H2,1-2H3,(H2,14,18)(H2,15,17)(H,16,19).
What are the key properties of N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide has a molecular weight of 284.36 g/mol, XLogP of 0.31, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-amino-3-methyl-1-oxobutan-2-yl)-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 106346880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).