N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide

C12H23N3O3 — CID 80597081

IUPACN-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
SMILESCCCCN(CCO)C(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C12H23N3O3/c1-2-3-7-15(8-9-16)11(17)12(5-4-6-12)10(13)14-18/h16,18H,2-9H2,1H3,(H2,13,14)
InChIKeyKJAUXFWTJFHYJJ-UHFFFAOYSA-N
MW257.33 g/mol
LogP0.52
Rot. Bonds7

About N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide

N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide (PubChem CID 80597081) has the molecular formula C12H23N3O3 and a molecular weight of 257.33 g/mol. Its IUPAC name is N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide.

Molecular Properties

Compound NameN-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
PubChem CID80597081
Molecular FormulaC12H23N3O3
Molecular Weight257.33 g/mol
Exact Mass257.17
IUPAC NameN-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide
SMILESCCCCN(CCO)C(=O)C1(C(N)=NO)CCC1
InChIInChI=1S/C12H23N3O3/c1-2-3-7-15(8-9-16)11(17)12(5-4-6-12)10(13)14-18/h16,18H,2-9H2,1H3,(H2,13,14)
InChIKeyKJAUXFWTJFHYJJ-UHFFFAOYSA-N
XLogP0.52
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.33
LogP ≤ 50.52
H-Bond Donors ≤ 53
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-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-propylcyclopropane-1-carboxamide
CID 80597605
N-butyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 76920770
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopentane-1-carboxamide
CID 76920095
1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)-N-(2-methoxyethyl)cycloheptane-1-carboxamide
CID 104861721
N-butyl-N-cyclopropyl-1-(N'-hydroxycarbamimidoyl)cyclobutane-1-carboxamide
CID 80597608
N-butyl-1-carbamothioyl-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 80589974
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cycloheptane-1-carboxamide
CID 107482212
1-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125
N-(2,2-difluoroethyl)-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclopropane-1-carboxamide
CID 107482217
N-[3-(dimethylamino)propyl]-1-(N'-hydroxycarbamimidoyl)-N-methylcyclobutane-1-carboxamide
CID 80594713
1-carbamothioyl-N,N-bis(2-hydroxyethyl)cyclobutane-1-carboxamide
CID 80590055
N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
CID 103103732

Frequently Asked Questions

What is the IUPAC name of N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide?
The IUPAC name of N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide (CID 80597081) is N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide.
What is the SMILES notation for N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide?
The canonical SMILES for N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide is CCCCN(CCO)C(=O)C1(C(N)=NO)CCC1.
What is the InChIKey of N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide?
The InChIKey is KJAUXFWTJFHYJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H23N3O3/c1-2-3-7-15(8-9-16)11(17)12(5-4-6-12)10(13)14-18/h16,18H,2-9H2,1H3,(H2,13,14).
What are the key properties of N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide?
N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide has a molecular weight of 257.33 g/mol, XLogP of 0.52, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxyethyl)cyclobutane-1-carboxamide is sourced from PubChem (CID 80597081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).