(NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine

C23H29BrN2O — CID 59105353

IUPAC(NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1
InChIInChI=1S/C23H29BrN2O/c1-17-6-7-23(24)22(14-17)16-20-9-12-26(13-10-20)11-8-19-4-3-5-21(15-19)18(2)25-27/h3-7,14-15,20,27H,8-13,16H2,1-2H3/b25-18+
InChIKeyJZDDPXLHAFJOOI-XIEYBQDHSA-N
MW429.40 g/mol
LogP5.45
Rot. Bonds6

About (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine

(NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine (PubChem CID 59105353) has the molecular formula C23H29BrN2O and a molecular weight of 429.40 g/mol. Its IUPAC name is (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine.

Molecular Properties

Compound Name(NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine
PubChem CID59105353
Molecular FormulaC23H29BrN2O
Molecular Weight429.40 g/mol
Exact Mass428.15
IUPAC Name(NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine
SMILESC/C(=N\O)c1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1
InChIInChI=1S/C23H29BrN2O/c1-17-6-7-23(24)22(14-17)16-20-9-12-26(13-10-20)11-8-19-4-3-5-21(15-19)18(2)25-27/h3-7,14-15,20,27H,8-13,16H2,1-2H3/b25-18+
InChIKeyJZDDPXLHAFJOOI-XIEYBQDHSA-N
XLogP5.45
TPSA35.83 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.40
LogP ≤ 55.45
H-Bond Donors ≤ 51
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

(NE)-N-[2-(4-methylpiperazin-1-yl)-1-[3-(2-phenylethyl)phenyl]ethylidene]hydroxylamine
CID 14852225
(E)-2-(4-methylpiperazin-1-yl)-1-(3-(2-phenylethyl)-phenyl)-ethanone oxime
CID 14852226
(NZ)-N-[(4-bromophenyl)-(1-methylpiperidin-4-yl)methylidene]hydroxylamine
CID 58041857
4-[(2-Bromo-5-methylphenyl)methyl]-1-[2-(2,3-dimethylphenyl)ethyl]piperidine
CID 59105333
1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]-N-methylethanimine
CID 59105340
4-[(2-Bromo-5-methylphenyl)methyl]-1-[2-(3-methylphenyl)ethyl]piperidine
CID 59105341
4-[(2-Bromo-5-methylphenyl)methyl]-1-(2-phenylethyl)piperidine
CID 59105345
4-[(2-Bromo-5-methylphenyl)methyl]-1-[1-(2-methylphenyl)propan-2-yl]piperidine
CID 59105356
(Z)-1-(4-bromophenyl)-1-[1-(1,4-dimethylpiperidin-4-yl)piperidin-4-yl]-N-ethoxymethanimine
CID 60123012
2-(4-Methylpiperazin-1-yl)-1-(3-(2-phenylethyl)phenyl)-ethanone oxime
CID 86743998
(NZ)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine
CID 91134958
(4-Bromophenyl)-(1-methylpiperidin-4-yl)methanimine
CID 91473327

Frequently Asked Questions

What is the IUPAC name of (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine?
The IUPAC name of (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine (CID 59105353) is (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine.
What is the SMILES notation for (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine?
The canonical SMILES for (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine is C/C(=N\O)c1cccc(CCN2CCC(Cc3cc(C)ccc3Br)CC2)c1.
What is the InChIKey of (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine?
The InChIKey is JZDDPXLHAFJOOI-XIEYBQDHSA-N. The full InChI is InChI=1S/C23H29BrN2O/c1-17-6-7-23(24)22(14-17)16-20-9-12-26(13-10-20)11-8-19-4-3-5-21(15-19)18(2)25-27/h3-7,14-15,20,27H,8-13,16H2,1-2H3/b25-18+.
What are the key properties of (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine?
(NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine has a molecular weight of 429.40 g/mol, XLogP of 5.45, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (NE)-N-[1-[3-[2-[4-[(2-bromo-5-methylphenyl)methyl]piperidin-1-yl]ethyl]phenyl]ethylidene]hydroxylamine is sourced from PubChem (CID 59105353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).