2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride

C19H25ClN2O — CID 5284472

IUPAC2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride
SMILESCc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O
InChIInChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;
InChIKeyCUZMOIXUFHOLLN-UMVVUDSKSA-N
MW332.88 g/mol
LogP3.51
Rot. Bonds4

About 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride

2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride (PubChem CID 5284472) has the molecular formula C19H25ClN2O and a molecular weight of 332.88 g/mol. Its IUPAC name is 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride.

Molecular Properties

Compound Name2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride
PubChem CID5284472
Molecular FormulaC19H25ClN2O
Molecular Weight332.88 g/mol
Exact Mass332.17
IUPAC Name2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride
SMILESCc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O
InChIInChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;
InChIKeyCUZMOIXUFHOLLN-UMVVUDSKSA-N
XLogP3.51
TPSA47.63 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.88
LogP ≤ 53.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;oxalic acid
CID 18913830
hydron;(1S,2S)-2-(methylamino)-1-phenylpropan-1-ol;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;dichloride
CID 67108252
1-[4-(4-chlorophenyl)-3-phenylbut-2-enyl]pyrrolidine;2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine
CID 70976517
3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-1-en-1-amine
CID 67636513
3-[6-[1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide
CID 54472252
(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enamide;oxalic acid
CID 70380946
(E)-6-[6-[(Z)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]hex-5-enoic acid
CID 13191767
N-[(E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enyl]oxan-4-amine
CID 22941958
cyclopentyl (E)-3-[6-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]-2-pyridinyl]prop-2-enoate
CID 10278991
2-[(Z)-1-(4-chlorophenyl)pent-1-enyl]pyridine
CID 121005200
(E)-3-[3-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]phenyl]prop-2-enoic acid
CID 13191782
(4-methylphenyl)-[1-(pyridine-2-carbonyl)piperidin-4-yl]methanone
CID 141265347

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride?
The IUPAC name of 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride (CID 5284472) is 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride.
What is the SMILES notation for 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride?
The canonical SMILES for 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride is Cc1ccc(/C(=C\CN2CCCC2)c2ccccn2)cc1.Cl.O.
What is the InChIKey of 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride?
The InChIKey is CUZMOIXUFHOLLN-UMVVUDSKSA-N. The full InChI is InChI=1S/C19H22N2.ClH.H2O/c1-16-7-9-17(10-8-16)18(19-6-2-3-12-20-19)11-15-21-13-4-5-14-21;;/h2-3,6-12H,4-5,13-15H2,1H3;1H;1H2/b18-11+;;.
What are the key properties of 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride?
2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride has a molecular weight of 332.88 g/mol, XLogP of 3.51, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1-(4-methylphenyl)-3-pyrrolidin-1-ylprop-1-enyl]pyridine;hydrate;hydrochloride is sourced from PubChem (CID 5284472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).