(2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide

C17H19N3O2 — CID 134106739

IUPAC(2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCCC/C1=N\O
InChIInChI=1S/C17H19N3O2/c21-17(20-12-5-1-2-11-16(20)19-22)18-15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10,22H,1-2,5,11-12H2,(H,18,21)/b19-16+
InChIKeyIMCRBRYMZYXMIM-KNTRCKAVSA-N
MW297.36 g/mol
LogP4.04
Rot. Bonds1

About (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide

(2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide (PubChem CID 134106739) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide.

Molecular Properties

Compound Name(2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide
PubChem CID134106739
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide
SMILESO=C(Nc1cccc2ccccc12)N1CCCCC/C1=N\O
InChIInChI=1S/C17H19N3O2/c21-17(20-12-5-1-2-11-16(20)19-22)18-15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10,22H,1-2,5,11-12H2,(H,18,21)/b19-16+
InChIKeyIMCRBRYMZYXMIM-KNTRCKAVSA-N
XLogP4.04
TPSA64.93 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 54.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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-(1-methylpyrrolidin-2-ylidene)-3-naphthalen-1-ylurea
CID 54512666
N-naphthalen-1-yl-4-(2-oxo-2-piperidin-1-ylethyl)piperazine-1-carboxamide
CID 17465723
2-(2-hydroxyethyl)-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 4097803
N-naphthalen-1-yl-4-(2-oxo-2-pyrrolidin-1-ylethyl)piperazine-1-carboxamide
CID 17445165
(3S,4R)-3,4-dihydroxy-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 79411310
methyl 4-(naphthalen-1-ylcarbamoyl)piperazine-1-carboxylate
CID 108884718
4-formyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 3736870
3-hydroxy-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 62918134
2-(methylaminomethyl)-N-naphthalen-1-ylpyrrolidine-1-carboxamide
CID 115316435
2-(naphthalen-1-ylamino)-1-piperidin-1-ylethanone
CID 28568569
3-(methylamino)-N-naphthalen-1-ylpiperidine-1-carboxamide
CID 62536380
4-cyclopropyl-N-naphthalen-1-ylpiperazine-1-carboxamide
CID 51096006

Frequently Asked Questions

What is the IUPAC name of (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide?
The IUPAC name of (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide (CID 134106739) is (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide.
What is the SMILES notation for (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide?
The canonical SMILES for (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide is O=C(Nc1cccc2ccccc12)N1CCCCC/C1=N\O.
What is the InChIKey of (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide?
The InChIKey is IMCRBRYMZYXMIM-KNTRCKAVSA-N. The full InChI is InChI=1S/C17H19N3O2/c21-17(20-12-5-1-2-11-16(20)19-22)18-15-10-6-8-13-7-3-4-9-14(13)15/h3-4,6-10,22H,1-2,5,11-12H2,(H,18,21)/b19-16+.
What are the key properties of (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide?
(2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide has a molecular weight of 297.36 g/mol, XLogP of 4.04, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-hydroxyimino-N-naphthalen-1-ylazepane-1-carboxamide is sourced from PubChem (CID 134106739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).