1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile

C21H23ClN2O — CID 131908217

IUPAC1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
SMILESCCOc1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H23ClN2O/c1-2-25-20-9-8-17(14-19(20)22)15-24-12-10-21(16-23,11-13-24)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15H2,1H3
InChIKeyDPHZERBWHBVOMD-UHFFFAOYSA-N
MW354.88 g/mol
LogP4.80
Rot. Bonds5

About 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile

1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile (PubChem CID 131908217) has the molecular formula C21H23ClN2O and a molecular weight of 354.88 g/mol. Its IUPAC name is 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile.

Molecular Properties

Compound Name1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
PubChem CID131908217
Molecular FormulaC21H23ClN2O
Molecular Weight354.88 g/mol
Exact Mass354.15
IUPAC Name1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
SMILESCCOc1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1Cl
InChIInChI=1S/C21H23ClN2O/c1-2-25-20-9-8-17(14-19(20)22)15-24-12-10-21(16-23,11-13-24)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15H2,1H3
InChIKeyDPHZERBWHBVOMD-UHFFFAOYSA-N
XLogP4.80
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.88
LogP ≤ 54.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-benzyl-4-phenylpiperidine-4-carbonitrile;methane
CID 161359636
1-[(4-methoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 68708591
1-[(4-cyanophenyl)methyl]-4-phenylpiperidine-4-carbonitrile
CID 44768233
1-benzyl-4-(3-methoxyphenyl)piperidine-4-carbonitrile;hydrochloride
CID 67562153
1-[[6-(dimethylamino)-3-pyridinyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 77083519
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-(pyridin-2-ylmethyl)-1,4-diazepane
CID 77091713
1-[[3-[1-(dimethylamino)ethyl]phenyl]methyl]-4-phenylpiperidine-4-carbonitrile
CID 77097038
4-[(1-benzylpiperidin-4-yl)amino]-1-phenylcyclohexane-1-carbonitrile
CID 4792426
1-benzyl-4-(4-fluoro-3-methylphenyl)piperidine-4-carbonitrile
CID 70261851
9-[(3-chloro-4-ethoxyphenyl)methyl]-2-(2-hydroxyethyl)-2,9-diazaspiro[5.5]undecan-3-one
CID 70704920
2-amino-3-[3-[(4-cyano-4-phenylpiperidin-1-yl)methyl]phenyl]propanoic acid
CID 11610247
1-(4-chloro-3-ethoxyphenyl)cyclobutane-1-carbonitrile
CID 84797826

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile?
The IUPAC name of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile (CID 131908217) is 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile.
What is the SMILES notation for 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile?
The canonical SMILES for 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile is CCOc1ccc(CN2CCC(C#N)(c3ccccc3)CC2)cc1Cl.
What is the InChIKey of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile?
The InChIKey is DPHZERBWHBVOMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN2O/c1-2-25-20-9-8-17(14-19(20)22)15-24-12-10-21(16-23,11-13-24)18-6-4-3-5-7-18/h3-9,14H,2,10-13,15H2,1H3.
What are the key properties of 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile?
1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile has a molecular weight of 354.88 g/mol, XLogP of 4.80, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-ethoxyphenyl)methyl]-4-phenylpiperidine-4-carbonitrile is sourced from PubChem (CID 131908217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).