N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide

C12H22N4O2 — CID 79151860

IUPACN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide
SMILESNC(=NO)C(NC(=O)N1CCCCCC1)C1CC1
InChIInChI=1S/C12H22N4O2/c13-11(15-18)10(9-5-6-9)14-12(17)16-7-3-1-2-4-8-16/h9-10,18H,1-8H2,(H2,13,15)(H,14,17)
InChIKeyYVTNVCCJOPCIRJ-UHFFFAOYSA-N
MW254.33 g/mol
LogP1.10
Rot. Bonds3

About N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide

N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide (PubChem CID 79151860) has the molecular formula C12H22N4O2 and a molecular weight of 254.33 g/mol. Its IUPAC name is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide.

Molecular Properties

Compound NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide
PubChem CID79151860
Molecular FormulaC12H22N4O2
Molecular Weight254.33 g/mol
Exact Mass254.17
IUPAC NameN-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide
SMILESNC(=NO)C(NC(=O)N1CCCCCC1)C1CC1
InChIInChI=1S/C12H22N4O2/c13-11(15-18)10(9-5-6-9)14-12(17)16-7-3-1-2-4-8-16/h9-10,18H,1-8H2,(H2,13,15)(H,14,17)
InChIKeyYVTNVCCJOPCIRJ-UHFFFAOYSA-N
XLogP1.10
TPSA90.95 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.33
LogP ≤ 51.10
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-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)cycloheptanecarboxamide
CID 77039187
(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)urea
CID 77038333
N-(1-amino-1-hydroxyiminopropan-2-yl)azepane-1-carboxamide
CID 79152481
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)acetamide
CID 77038392
N-(2-amino-1-cyclopropylethyl)pyrrolidine-1-carboxamide
CID 79161120
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-4-tert-butylcyclohexane-1-carboxamide
CID 77039306
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)oxane-2-carboxamide
CID 77039367
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-methoxyacetamide
CID 77039366
N-(2-amino-1-cyclohexyl-2-iminoethyl)-3-methylpiperidine-1-carboxamide
CID 79163065
N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-2-methylcyclopentane-1-carboxamide
CID 107182710
N-(2-amino-1-cyclohexyl-2-hydroxyiminoethyl)-5-methyloxolane-3-carboxamide
CID 104979326
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)-2-ethoxyacetamide
CID 77037057

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide?
The IUPAC name of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide (CID 79151860) is N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide.
What is the SMILES notation for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide?
The canonical SMILES for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide is NC(=NO)C(NC(=O)N1CCCCCC1)C1CC1.
What is the InChIKey of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide?
The InChIKey is YVTNVCCJOPCIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22N4O2/c13-11(15-18)10(9-5-6-9)14-12(17)16-7-3-1-2-4-8-16/h9-10,18H,1-8H2,(H2,13,15)(H,14,17).
What are the key properties of N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide?
N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide has a molecular weight of 254.33 g/mol, XLogP of 1.10, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-1-cyclopropyl-2-hydroxyiminoethyl)azepane-1-carboxamide is sourced from PubChem (CID 79151860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).