(Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine

C20H31N3O — CID 168886876

IUPAC(Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine
SMILESCC(C)(C)CCOc1cccc(C(=C/N)/C=N/C2CCNCC2)c1
InChIInChI=1S/C20H31N3O/c1-20(2,3)9-12-24-19-6-4-5-16(13-19)17(14-21)15-23-18-7-10-22-11-8-18/h4-6,13-15,18,22H,7-12,21H2,1-3H3/b17-14+,23-15+
InChIKeyIETWPZHNEGFXEP-KWAFQGHKSA-N
MW329.49 g/mol
LogP3.62
Rot. Bonds6

About (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine

(Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine (PubChem CID 168886876) has the molecular formula C20H31N3O and a molecular weight of 329.49 g/mol. Its IUPAC name is (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine.

Molecular Properties

Compound Name(Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine
PubChem CID168886876
Molecular FormulaC20H31N3O
Molecular Weight329.49 g/mol
Exact Mass329.25
IUPAC Name(Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine
SMILESCC(C)(C)CCOc1cccc(C(=C/N)/C=N/C2CCNCC2)c1
InChIInChI=1S/C20H31N3O/c1-20(2,3)9-12-24-19-6-4-5-16(13-19)17(14-21)15-23-18-7-10-22-11-8-18/h4-6,13-15,18,22H,7-12,21H2,1-3H3/b17-14+,23-15+
InChIKeyIETWPZHNEGFXEP-KWAFQGHKSA-N
XLogP3.62
TPSA59.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500329.49
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(Z)-1-amino-3-cyclopropyliminoprop-1-en-2-yl]benzoic acid
CID 178138232
3-(3,3-dimethylbutoxy)-N'-hydroxybenzenecarboximidamide
CID 109374361
1,3-bis(3,3-dimethylbutoxy)benzene
CID 69310955
methyl 3-(2-piperidin-4-ylethoxy)benzoate;hydrochloride
CID 56830226
4-[2-(3-tert-butylphenoxy)ethyl]piperidine;hydrochloride
CID 56830247
1-(3,3-dimethylbutoxy)-3-fluorobenzene
CID 59667496
3-(2-methoxyethoxy)-N-methyl-N-piperidin-4-ylbenzamide
CID 119441131
3-(3-methoxypropoxy)-N-piperidin-4-ylbenzamide
CID 119386846
4-[2-(3-iodophenoxy)ethyl]piperidine
CID 105061225
4-[2-(3-methoxyphenoxy)ethyl]piperidine
CID 26192450
(3-ethoxyphenyl)-pyrrolidin-3-ylmethanone
CID 116568424
(1R)-1-[3-(3,3-dimethylbutoxy)phenyl]ethanol
CID 63365378

Frequently Asked Questions

What is the IUPAC name of (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine?
The IUPAC name of (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine (CID 168886876) is (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine.
What is the SMILES notation for (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine?
The canonical SMILES for (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine is CC(C)(C)CCOc1cccc(C(=C/N)/C=N/C2CCNCC2)c1.
What is the InChIKey of (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine?
The InChIKey is IETWPZHNEGFXEP-KWAFQGHKSA-N. The full InChI is InChI=1S/C20H31N3O/c1-20(2,3)9-12-24-19-6-4-5-16(13-19)17(14-21)15-23-18-7-10-22-11-8-18/h4-6,13-15,18,22H,7-12,21H2,1-3H3/b17-14+,23-15+.
What are the key properties of (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine?
(Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine has a molecular weight of 329.49 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-[3-(3,3-dimethylbutoxy)phenyl]-3-piperidin-4-yliminoprop-1-en-1-amine is sourced from PubChem (CID 168886876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).