4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile

C25H23ClN2O — CID 11711116

IUPAC4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCOc1c(-c2ccc(Cl)cc2)cc(N2CCCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C25H23ClN2O/c1-29-25-21(18-10-12-20(26)13-11-18)16-23(28-14-6-3-7-15-28)22(17-27)24(25)19-8-4-2-5-9-19/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3
InChIKeyLOUJBTAWLOHZNB-UHFFFAOYSA-N
MW402.93 g/mol
LogP6.54
Rot. Bonds4

About 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile

4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile (PubChem CID 11711116) has the molecular formula C25H23ClN2O and a molecular weight of 402.93 g/mol. Its IUPAC name is 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile.

Molecular Properties

Compound Name4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
PubChem CID11711116
Molecular FormulaC25H23ClN2O
Molecular Weight402.93 g/mol
Exact Mass402.15
IUPAC Name4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile
SMILESCOc1c(-c2ccc(Cl)cc2)cc(N2CCCCC2)c(C#N)c1-c1ccccc1
InChIInChI=1S/C25H23ClN2O/c1-29-25-21(18-10-12-20(26)13-11-18)16-23(28-14-6-3-7-15-28)22(17-27)24(25)19-8-4-2-5-9-19/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3
InChIKeyLOUJBTAWLOHZNB-UHFFFAOYSA-N
XLogP6.54
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.93
LogP ≤ 56.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

3-methoxy-2-methyl-4-naphthalen-2-yl-6-piperidin-1-ylbenzonitrile
CID 102382833
4-(4-methoxyphenyl)-2-methyl-6-piperidin-1-yl-3-[4-(trifluoromethyl)phenyl]benzonitrile
CID 102254959
3-benzyl-2-methyl-4-phenyl-6-piperidin-1-ylbenzonitrile
CID 138966498
2-(dimethoxymethyl)-4-phenyl-6-piperidin-1-ylbenzonitrile
CID 11221380
4-phenyl-2-piperidin-1-ylbenzo[a]acridine-1-carbonitrile
CID 102290405
4-(4-chlorophenyl)-2-[4-(2-methoxyphenyl)piperazin-1-yl]-6-methylbenzonitrile
CID 10971796
7-methoxy-6,8-diphenyl-2-piperidin-1-ylchromen-4-one
CID 135052987
4-(2,4-dichlorophenyl)-2-methyl-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 10884336
8-(4-chlorophenyl)-10-(3,4-dihydro-2H-quinolin-1-yl)-2-methoxy-6,7-dihydrobenzo[d][1]benzoxepine-11-carbonitrile
CID 44604408
3-(4-chlorophenyl)-1-piperidin-1-yl-9,10-dihydrophenanthrene-2-carbonitrile
CID 23583445
2-amino-4-(4-bromophenyl)-6-pyrrolidin-1-ylbenzene-1,3-dicarbonitrile
CID 15503660
1-(4-methyl-2-phenylphenyl)piperidine
CID 57106520

Frequently Asked Questions

What is the IUPAC name of 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile?
The IUPAC name of 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile (CID 11711116) is 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile.
What is the SMILES notation for 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile?
The canonical SMILES for 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile is COc1c(-c2ccc(Cl)cc2)cc(N2CCCCC2)c(C#N)c1-c1ccccc1.
What is the InChIKey of 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile?
The InChIKey is LOUJBTAWLOHZNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23ClN2O/c1-29-25-21(18-10-12-20(26)13-11-18)16-23(28-14-6-3-7-15-28)22(17-27)24(25)19-8-4-2-5-9-19/h2,4-5,8-13,16H,3,6-7,14-15H2,1H3.
What are the key properties of 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile?
4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile has a molecular weight of 402.93 g/mol, XLogP of 6.54, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chlorophenyl)-3-methoxy-2-phenyl-6-piperidin-1-ylbenzonitrile is sourced from PubChem (CID 11711116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).