(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine

C14H19N3O3 — CID 114509534

IUPAC(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(Cc2cccc([N+](=O)[O-])c2)CC/C1=N\O
InChIInChI=1S/C14H19N3O3/c1-2-12-10-16(7-6-14(12)15-18)9-11-4-3-5-13(8-11)17(19)20/h3-5,8,12,18H,2,6-7,9-10H2,1H3/b15-14+
InChIKeyZKERHBUMDLDTOG-CCEZHUSRSA-N
MW277.32 g/mol
LogP2.66
Rot. Bonds4

About (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine

(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine (PubChem CID 114509534) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine
PubChem CID114509534
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine
SMILESCCC1CN(Cc2cccc([N+](=O)[O-])c2)CC/C1=N\O
InChIInChI=1S/C14H19N3O3/c1-2-12-10-16(7-6-14(12)15-18)9-11-4-3-5-13(8-11)17(19)20/h3-5,8,12,18H,2,6-7,9-10H2,1H3/b15-14+
InChIKeyZKERHBUMDLDTOG-CCEZHUSRSA-N
XLogP2.66
TPSA78.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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

(NE)-N-[1-[(2-chloro-6-nitrophenyl)methyl]-3-ethylpiperidin-4-ylidene]hydroxylamine
CID 114509523
3-ethyl-1-[2-(3-nitrophenyl)-2-oxoethyl]piperidin-4-one
CID 114509699
ethyl (3S)-1-[(3-nitrophenyl)methyl]piperidine-3-carboxylate
CID 792370
(NE)-N-[3-ethyl-1-[(5-methyl-3-pyridinyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 102881422
1-[(3-nitrophenyl)methyl]pyrrolidine-3-carboxylic acid;hydrochloride
CID 119903936
4-methyl-1-[(3-nitrophenyl)methyl]piperidin-4-ol
CID 80702376
N-methyl-1-[(3-nitrophenyl)methyl]piperidin-3-amine;hydrochloride
CID 119918159
2-methyl-1-[4-[(3-nitrophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 63101709
1-[1-[(3-nitrophenyl)methyl]piperidin-4-yl]ethanamine;hydrochloride
CID 119920498
1-ethylsulfonyl-4-[(3-nitrophenyl)methyl]piperazine;oxalic acid
CID 2900147
(NE)-N-[3-ethyl-1-[(2-fluoro-4-methoxyphenyl)methyl]piperidin-4-ylidene]hydroxylamine
CID 102876942
1-[(3,5-dimethoxyphenyl)methyl]-4-[(3-nitrophenyl)methyl]piperazine
CID 1126227

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine?
The IUPAC name of (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine (CID 114509534) is (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine is CCC1CN(Cc2cccc([N+](=O)[O-])c2)CC/C1=N\O.
What is the InChIKey of (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine?
The InChIKey is ZKERHBUMDLDTOG-CCEZHUSRSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-2-12-10-16(7-6-14(12)15-18)9-11-4-3-5-13(8-11)17(19)20/h3-5,8,12,18H,2,6-7,9-10H2,1H3/b15-14+.
What are the key properties of (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine?
(NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine has a molecular weight of 277.32 g/mol, XLogP of 2.66, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[3-ethyl-1-[(3-nitrophenyl)methyl]piperidin-4-ylidene]hydroxylamine is sourced from PubChem (CID 114509534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).