4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine

C35H39Cl2NO4S — CID 90943588

IUPAC4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine
SMILESCOc1cc(COC2CN(C(Cl)Cl)CCC2c2ccc(OCCCSCc3ccccc3)cc2)c(OC)c2ccccc12
InChIInChI=1S/C35H39Cl2NO4S/c1-39-32-21-27(34(40-2)31-12-7-6-11-30(31)32)23-42-33-22-38(35(36)37)18-17-29(33)26-13-15-28(16-14-26)41-19-8-20-43-24-25-9-4-3-5-10-25/h3-7,9-16,21,29,33,35H,8,17-20,22-24H2,1-2H3
InChIKeyJVZJFEVCBQUZSZ-UHFFFAOYSA-N
MW640.67 g/mol
LogP8.70
Rot. Bonds14

About 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine

4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine (PubChem CID 90943588) has the molecular formula C35H39Cl2NO4S and a molecular weight of 640.67 g/mol. Its IUPAC name is 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine.

Molecular Properties

Compound Name4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine
PubChem CID90943588
Molecular FormulaC35H39Cl2NO4S
Molecular Weight640.67 g/mol
Exact Mass639.20
IUPAC Name4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine
SMILESCOc1cc(COC2CN(C(Cl)Cl)CCC2c2ccc(OCCCSCc3ccccc3)cc2)c(OC)c2ccccc12
InChIInChI=1S/C35H39Cl2NO4S/c1-39-32-21-27(34(40-2)31-12-7-6-11-30(31)32)23-42-33-22-38(35(36)37)18-17-29(33)26-13-15-28(16-14-26)41-19-8-20-43-24-25-9-4-3-5-10-25/h3-7,9-16,21,29,33,35H,8,17-20,22-24H2,1-2H3
InChIKeyJVZJFEVCBQUZSZ-UHFFFAOYSA-N
XLogP8.70
TPSA40.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.67
LogP ≤ 58.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

Analyze 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine 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

4-[4-(3-benzylsulfanylpropoxy)phenyl]-3-[(4,8-dimethoxynaphthalen-2-yl)methoxy]piperidine-1-carboxylic acid
CID 22128925
1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 57000015
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(2-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 22127310
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
CID 22127679
(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 57301032
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-(3-methoxyphenoxy)propoxy]phenyl]piperidine-1-carboxylate
CID 91322053
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-(4-prop-2-enoxyphenyl)piperidine-1-carboxylate
CID 22128811
tert-butyl 3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-(4-phenylbut-3-enoxy)phenyl]piperidine-1-carboxylate
CID 54164264
(3R,4R)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[3-[(2-methoxyphenyl)methoxy]propoxy]phenyl]piperidine
CID 10483146
3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]-4-[4-[(E)-4-phenylbut-3-enoxy]phenyl]piperidine
CID 22126696
1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine
CID 57249304
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine?
The IUPAC name of 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine (CID 90943588) is 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine.
What is the SMILES notation for 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine?
The canonical SMILES for 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine is COc1cc(COC2CN(C(Cl)Cl)CCC2c2ccc(OCCCSCc3ccccc3)cc2)c(OC)c2ccccc12.
What is the InChIKey of 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine?
The InChIKey is JVZJFEVCBQUZSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H39Cl2NO4S/c1-39-32-21-27(34(40-2)31-12-7-6-11-30(31)32)23-42-33-22-38(35(36)37)18-17-29(33)26-13-15-28(16-14-26)41-19-8-20-43-24-25-9-4-3-5-10-25/h3-7,9-16,21,29,33,35H,8,17-20,22-24H2,1-2H3.
What are the key properties of 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine?
4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine has a molecular weight of 640.67 g/mol, XLogP of 8.70, 14 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine is sourced from PubChem (CID 90943588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).