N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

C13H25N3O2 — CID 80597583

IUPACN-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCCC(C)N(CC)C(=O)C1(C(N)=NO)CC(C)C1
InChIInChI=1S/C13H25N3O2/c1-5-10(4)16(6-2)12(17)13(11(14)15-18)7-9(3)8-13/h9-10,18H,5-8H2,1-4H3,(H2,14,15)
InChIKeyQQUOJDCOMHMVQL-UHFFFAOYSA-N
MW255.36 g/mol
LogP1.80
Rot. Bonds5

About N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide

N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (PubChem CID 80597583) has the molecular formula C13H25N3O2 and a molecular weight of 255.36 g/mol. Its IUPAC name is N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
PubChem CID80597583
Molecular FormulaC13H25N3O2
Molecular Weight255.36 g/mol
Exact Mass255.19
IUPAC NameN-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
SMILESCCC(C)N(CC)C(=O)C1(C(N)=NO)CC(C)C1
InChIInChI=1S/C13H25N3O2/c1-5-10(4)16(6-2)12(17)13(11(14)15-18)7-9(3)8-13/h9-10,18H,5-8H2,1-4H3,(H2,14,15)
InChIKeyQQUOJDCOMHMVQL-UHFFFAOYSA-N
XLogP1.80
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.36
LogP ≤ 51.80
H-Bond Donors ≤ 52
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-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80597437
N-(cyclopropylmethyl)-1-(N'-hydroxycarbamimidoyl)-3-methyl-N-propan-2-ylcyclobutane-1-carboxamide
CID 80596878
1-(N'-hydroxycarbamimidoyl)-N-(1-hydroxypropan-2-yl)-N,3-dimethylcyclobutane-1-carboxamide
CID 113426194
N-cyclohexyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide
CID 80591352
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N,3-dimethylcyclobutane-1-carboxamide
CID 104871098
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(1-methoxypropan-2-yl)cyclobutane-1-carboxamide
CID 80597255
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(3-methylpentan-2-yl)cyclobutane-1-carboxamide
CID 80597390
1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)-N-pentan-3-ylcyclopropane-1-carboxamide
CID 80594392
1-(N'-hydroxycarbamimidoyl)-3-methyl-N-(2-methylpropyl)cyclobutane-1-carboxamide
CID 80590754
N-ethyl-1-[(Z)-N'-hydroxycarbamimidoyl]-3-methyl-N-(pyridin-4-ylmethyl)cyclobutane-1-carboxamide
CID 80598391
N-butan-2-yl-1-(N'-hydroxycarbamimidoyl)-N-(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921371
N-(4-ethylphenyl)-1-[(Z)-N'-hydroxycarbamimidoyl]-N,3-dimethylcyclobutane-1-carboxamide
CID 80598056

Frequently Asked Questions

What is the IUPAC name of N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The IUPAC name of N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide (CID 80597583) is N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide.
What is the SMILES notation for N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The canonical SMILES for N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is CCC(C)N(CC)C(=O)C1(C(N)=NO)CC(C)C1.
What is the InChIKey of N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
The InChIKey is QQUOJDCOMHMVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H25N3O2/c1-5-10(4)16(6-2)12(17)13(11(14)15-18)7-9(3)8-13/h9-10,18H,5-8H2,1-4H3,(H2,14,15).
What are the key properties of N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide?
N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide has a molecular weight of 255.36 g/mol, XLogP of 1.80, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butan-2-yl-N-ethyl-1-(N'-hydroxycarbamimidoyl)-3-methylcyclobutane-1-carboxamide is sourced from PubChem (CID 80597583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).