N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C14H27N3O2 — CID 80594468

IUPACN-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCCC(CC)(CC)NC(=O)C1(C(N)=NO)CC(C)C1
InChIInChI=1S/C14H27N3O2/c1-5-13(6-2,7-3)16-12(18)14(11(15)17-19)8-10(4)9-14/h10,19H,5-9H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyXJTWMVFTDGHJAX-UHFFFAOYSA-N
MW269.39 g/mol
LogP2.23
Rot. Bonds6

About N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80594468) has the molecular formula C14H27N3O2 and a molecular weight of 269.39 g/mol. Its IUPAC name is N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80594468
Molecular FormulaC14H27N3O2
Molecular Weight269.39 g/mol
Exact Mass269.21
IUPAC NameN-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCCC(CC)(CC)NC(=O)C1(C(N)=NO)CC(C)C1
InChIInChI=1S/C14H27N3O2/c1-5-13(6-2,7-3)16-12(18)14(11(15)17-19)8-10(4)9-14/h10,19H,5-9H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyXJTWMVFTDGHJAX-UHFFFAOYSA-N
XLogP2.23
TPSA87.71 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.39
LogP ≤ 52.23
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-(3,3-dimethylbutyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 104874018
N-(2-cyclopropylethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80594384
N-(cyclobutylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80596836
N-cyclohexyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80590346
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
CID 80597390
N-(cyclohexylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80597288
N-(3-cyclopentylpropyl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 106014300
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-octan-2-ylcyclobutane-1-carboxamide
CID 80597541
N-[3-(diethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80590364
N-(1-cyclopropylbutan-2-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80594457
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-sulfamoylethyl)cyclobutane-1-carboxamide
CID 80597060

Frequently Asked Questions

What is the IUPAC name of N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 80594468) is N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is CCC(CC)(CC)NC(=O)C1(C(N)=NO)CC(C)C1.
What is the InChIKey of N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is XJTWMVFTDGHJAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H27N3O2/c1-5-13(6-2,7-3)16-12(18)14(11(15)17-19)8-10(4)9-14/h10,19H,5-9H2,1-4H3,(H2,15,17)(H,16,18).
What are the key properties of N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 269.39 g/mol, XLogP of 2.23, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-ethylpentan-3-yl)-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80594468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).