N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

C12H22N4O3 — CID 103103732

IUPACN-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESCCN(CC(N)=O)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C12H22N4O3/c1-2-16(8-9(13)17)11(18)12(10(14)15-19)6-4-3-5-7-12/h19H,2-8H2,1H3,(H2,13,17)(H2,14,15)
InChIKeyKKZCVWDAWHEPGV-UHFFFAOYSA-N
MW270.33 g/mol
LogP0.02
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide

N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (PubChem CID 103103732) has the molecular formula C12H22N4O3 and a molecular weight of 270.33 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
PubChem CID103103732
Molecular FormulaC12H22N4O3
Molecular Weight270.33 g/mol
Exact Mass270.17
IUPAC NameN-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide
SMILESCCN(CC(N)=O)C(=O)C1(C(N)=NO)CCCCC1
InChIInChI=1S/C12H22N4O3/c1-2-16(8-9(13)17)11(18)12(10(14)15-19)6-4-3-5-7-12/h19H,2-8H2,1H3,(H2,13,17)(H2,14,15)
InChIKeyKKZCVWDAWHEPGV-UHFFFAOYSA-N
XLogP0.02
TPSA122.01 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 50.02
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

N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-(methylamino)-2-oxoethyl]cycloheptane-1-carboxamide
CID 76921395
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
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclohexane-1-carboxamide
CID 79470522
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-hydroxy-2-methylpropyl)cycloheptane-1-carboxamide
CID 79376709
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylbutyl)cyclopentane-1-carboxamide
CID 79470174
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-[2-oxo-2-(propan-2-ylamino)ethyl]cyclopropane-1-carboxamide
CID 80596725
N-cyclopropyl-N-ethyl-1-(N'-hydroxycarbamimidoyl)cycloheptane-1-carboxamide
CID 76919861
N-(2-amino-2-oxoethyl)-1-(N'-hydroxycarbamimidoyl)-N-propan-2-ylcyclopentane-1-carboxamide
CID 76921107
N,N-diethyl-4-(N'-hydroxycarbamimidoyl)oxane-4-carboxamide
CID 76920640
1-(N'-hydroxycarbamimidoyl)-N,N-bis(2-methoxyethyl)cyclohexane-1-carboxamide
CID 76921125
N-ethyl-1-(N'-hydroxycarbamimidoyl)-N-(2-methylpropyl)cyclopropane-1-carboxamide
CID 80597509

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide (CID 103103732) is N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is CCN(CC(N)=O)C(=O)C1(C(N)=NO)CCCCC1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
The InChIKey is KKZCVWDAWHEPGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O3/c1-2-16(8-9(13)17)11(18)12(10(14)15-19)6-4-3-5-7-12/h19H,2-8H2,1H3,(H2,13,17)(H2,14,15).
What are the key properties of N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide?
N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide has a molecular weight of 270.33 g/mol, XLogP of 0.02, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-N-ethyl-1-(N'-hydroxycarbamimidoyl)cyclohexane-1-carboxamide is sourced from PubChem (CID 103103732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).