4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile

C28H31Cl2N3 — CID 69337772

IUPAC4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile
SMILESCCc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1
InChIInChI=1S/C28H31Cl2N3/c1-4-23-21(17-31)15-20-7-5-6-8-24(20)25(23)18-33(3)19-28(11-13-32(2)14-12-28)22-9-10-26(29)27(30)16-22/h5-10,15-16H,4,11-14,18-19H2,1-3H3
InChIKeyZHKFWODVNFYBIM-UHFFFAOYSA-N
MW480.48 g/mol
LogP6.68
Rot. Bonds6

About 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile

4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile (PubChem CID 69337772) has the molecular formula C28H31Cl2N3 and a molecular weight of 480.48 g/mol. Its IUPAC name is 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile.

Molecular Properties

Compound Name4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile
PubChem CID69337772
Molecular FormulaC28H31Cl2N3
Molecular Weight480.48 g/mol
Exact Mass479.19
IUPAC Name4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile
SMILESCCc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1
InChIInChI=1S/C28H31Cl2N3/c1-4-23-21(17-31)15-20-7-5-6-8-24(20)25(23)18-33(3)19-28(11-13-32(2)14-12-28)22-9-10-26(29)27(30)16-22/h5-10,15-16H,4,11-14,18-19H2,1-3H3
InChIKeyZHKFWODVNFYBIM-UHFFFAOYSA-N
XLogP6.68
TPSA30.27 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.48
LogP ≤ 56.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-ethyl-4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]naphthalene-2-carbonitrile
CID 58612362
4-[[[4-(4-fluorophenyl)piperidin-4-yl]methyl-methylamino]methyl]-3-methoxynaphthalene-2-carbonitrile
CID 58612366
4-[[ethyl-[[4-(4-fluorophenyl)-1-methylpiperidin-4-yl]methyl]amino]methyl]naphthalene-2-carbonitrile
CID 58612361
1-[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]-N-methylmethanamine
CID 69131262
N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylpentan-1-amine
CID 123183456
(5S)-2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
CID 69141730
2-[(2S)-2-(3,4-dichlorophenyl)-4-(dimethylamino)butyl]-1,5-dioxo-3,4-dihydrobenzo[g][1,4]benzothiazepine-6-carbonitrile
CID 59979511
3-[(3-cyano-2-ethylnaphthalene-1-carbonyl)-[2-(3,4-dichlorophenyl)non-5-enyl]amino]propanoic acid
CID 68883160
N-[4-amino-2-(3,4-dichlorophenyl)-4-oxobutyl]-3-cyano-2-ethylnaphthalene-1-carboxamide
CID 22397026
3-cyano-N-[[1-ethyl-4-(4-fluorophenyl)piperidin-4-yl]methyl]-N-methylnaphthalene-1-carboxamide
CID 10477743
1-[1-(3,4-dichlorophenyl)-4,4-difluorocyclohexyl]-N,N-dimethylmethanamine
CID 69329467
N-[[1-(3,4-dichlorophenyl)cyclobutyl]methyl]-N-methylcyclohexanamine
CID 23292612

Frequently Asked Questions

What is the IUPAC name of 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile?
The IUPAC name of 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile (CID 69337772) is 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile.
What is the SMILES notation for 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile?
The canonical SMILES for 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile is CCc1c(C#N)cc2ccccc2c1CN(C)CC1(c2ccc(Cl)c(Cl)c2)CCN(C)CC1.
What is the InChIKey of 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile?
The InChIKey is ZHKFWODVNFYBIM-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31Cl2N3/c1-4-23-21(17-31)15-20-7-5-6-8-24(20)25(23)18-33(3)19-28(11-13-32(2)14-12-28)22-9-10-26(29)27(30)16-22/h5-10,15-16H,4,11-14,18-19H2,1-3H3.
What are the key properties of 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile?
4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile has a molecular weight of 480.48 g/mol, XLogP of 6.68, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[[4-(3,4-dichlorophenyl)-1-methylpiperidin-4-yl]methyl-methylamino]methyl]-3-ethylnaphthalene-2-carbonitrile is sourced from PubChem (CID 69337772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).