(E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine

C25H32N2 — CID 139314006

IUPAC(E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine
SMILESC/N=C(\C=C(/C)c1ccccc1)c1ccc(CCCN2CCCCC2)cc1
InChIInChI=1S/C25H32N2/c1-21(23-11-5-3-6-12-23)20-25(26-2)24-15-13-22(14-16-24)10-9-19-27-17-7-4-8-18-27/h3,5-6,11-16,20H,4,7-10,17-19H2,1-2H3/b21-20+,26-25+
InChIKeyQXAPDDAXCXFCAS-MJJOXCQOSA-N
MW360.55 g/mol
LogP5.63
Rot. Bonds7

About (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine

(E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine (PubChem CID 139314006) has the molecular formula C25H32N2 and a molecular weight of 360.55 g/mol. Its IUPAC name is (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine.

Molecular Properties

Compound Name(E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine
PubChem CID139314006
Molecular FormulaC25H32N2
Molecular Weight360.55 g/mol
Exact Mass360.26
IUPAC Name(E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine
SMILESC/N=C(\C=C(/C)c1ccccc1)c1ccc(CCCN2CCCCC2)cc1
InChIInChI=1S/C25H32N2/c1-21(23-11-5-3-6-12-23)20-25(26-2)24-15-13-22(14-16-24)10-9-19-27-17-7-4-8-18-27/h3,5-6,11-16,20H,4,7-10,17-19H2,1-2H3/b21-20+,26-25+
InChIKeyQXAPDDAXCXFCAS-MJJOXCQOSA-N
XLogP5.63
TPSA15.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500360.55
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(11-phenylundecyl)piperidine;hydrochloride
CID 173446957
methyl 4-(3-pyrrolidin-1-ylpropyl)benzoate
CID 10658147
6-phenylhexan-1-ol;1-(6-phenylhexyl)piperidine
CID 23016534
1-[3-(4-methoxyphenyl)propyl]piperidine
CID 42640027
1-phenyl-3-[4-(3-pyrrolidin-1-ylpropyl)phenyl]urea
CID 110314409
(E)-1-(azepan-1-yl)-3-phenylbut-2-en-1-one
CID 110297075
(2S)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;(2R)-2-amino-3-[4-(2-oxo-3-phenylpropyl)phenyl]propanoic acid;bis((2S)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid);bis((2R)-2-amino-3-[4-(3-piperidin-1-ylpropyl)phenyl]propanoic acid)
CID 160557360
1,5-diphenyl-N-(3-pyrrolidin-1-ylpropoxy)pentan-1-imine
CID 173416034
3-phenyl-N-(3-pyrrolidin-1-ylpropyl)propan-1-amine
CID 28658239
ethane;1-[3-(4-propan-2-ylphenyl)propyl]pyrrolidine
CID 153405634
1-[4-(4-fluorophenyl)-7-phenylhept-4-enyl]piperidine
CID 70533722
4-[C-(4-phenylbutyl)-N-(3-piperidin-1-ylpropoxy)carbonimidoyl]phenol
CID 173415956

Frequently Asked Questions

What is the IUPAC name of (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine?
The IUPAC name of (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine (CID 139314006) is (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine.
What is the SMILES notation for (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine?
The canonical SMILES for (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine is C/N=C(\C=C(/C)c1ccccc1)c1ccc(CCCN2CCCCC2)cc1.
What is the InChIKey of (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine?
The InChIKey is QXAPDDAXCXFCAS-MJJOXCQOSA-N. The full InChI is InChI=1S/C25H32N2/c1-21(23-11-5-3-6-12-23)20-25(26-2)24-15-13-22(14-16-24)10-9-19-27-17-7-4-8-18-27/h3,5-6,11-16,20H,4,7-10,17-19H2,1-2H3/b21-20+,26-25+.
What are the key properties of (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine?
(E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine has a molecular weight of 360.55 g/mol, XLogP of 5.63, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-methyl-3-phenyl-1-[4-(3-piperidin-1-ylpropyl)phenyl]but-2-en-1-imine is sourced from PubChem (CID 139314006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).