1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine

C31H37Cl2NO3 — CID 57000015

IUPAC1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
SMILESCCc1ccc(COC2CN(C(Cl)Cl)CCC2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H37Cl2NO3/c1-2-24-9-11-26(12-10-24)23-37-30-21-34(31(32)33)18-17-29(30)27-13-15-28(16-14-27)36-20-6-19-35-22-25-7-4-3-5-8-25/h3-5,7-16,29-31H,2,6,17-23H2,1H3
InChIKeyIOWMTABTBXVJRX-UHFFFAOYSA-N
MW542.55 g/mol
LogP7.37
Rot. Bonds13

About 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine

1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine (PubChem CID 57000015) has the molecular formula C31H37Cl2NO3 and a molecular weight of 542.55 g/mol. Its IUPAC name is 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine.

Molecular Properties

Compound Name1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
PubChem CID57000015
Molecular FormulaC31H37Cl2NO3
Molecular Weight542.55 g/mol
Exact Mass541.22
IUPAC Name1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine
SMILESCCc1ccc(COC2CN(C(Cl)Cl)CCC2c2ccc(OCCCOCc3ccccc3)cc2)cc1
InChIInChI=1S/C31H37Cl2NO3/c1-2-24-9-11-26(12-10-24)23-37-30-21-34(31(32)33)18-17-29(30)27-13-15-28(16-14-27)36-20-6-19-35-22-25-7-4-3-5-8-25/h3-5,7-16,29-31H,2,6,17-23H2,1H3
InChIKeyIOWMTABTBXVJRX-UHFFFAOYSA-N
XLogP7.37
TPSA30.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500542.55
LogP ≤ 57.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}

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Related Compounds

(3R,5S)-1-(dichloromethyl)-4-[4-(3-phenylmethoxypropoxy)phenyl]-3,5-bis[(3,4,5-trimethoxyphenyl)methoxy]piperidine
CID 57301032
4-[4-(3-benzylsulfanylpropoxy)phenyl]-1-(dichloromethyl)-3-[(1,4-dimethoxynaphthalen-2-yl)methoxy]piperidine
CID 90943588
tert-butyl 3-[[4-(bromomethyl)phenyl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 54514912
3-[(3-chloro-4-methoxyphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22126695
1-(dichloromethyl)-3-(naphthalen-2-ylmethoxy)-4-[4-(3-phenylprop-2-enoxy)phenyl]piperidine
CID 57249304
3-[(4-ethylphenyl)methoxy]-5-hydroxy-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128293
3-[[7-[(dimethylamino)methyl]naphthalen-2-yl]methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylic acid
CID 22128195
tert-butyl 3-(naphthalen-2-ylmethoxy)-4-[4-(4-phenylmethoxybutoxy)phenyl]piperidine-1-carboxylate
CID 54446458
3-[(8-hydroxynaphthalen-2-yl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine-1-carboxylate
CID 22128644
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[4-(trifluoromethoxy)phenyl]methoxy]piperidine
CID 18793416
3-(naphthalen-2-ylmethoxy)-4-[4-(2-phenylmethoxyethoxy)phenyl]piperidine-1-carboxylate
CID 22128190
4-[4-(3-phenylmethoxypropoxy)phenyl]-3-[[6-(2-trimethylsilylethoxymethoxy)naphthalen-2-yl]methoxy]piperidine-1-carboxylate
CID 22128128

Frequently Asked Questions

What is the IUPAC name of 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
The IUPAC name of 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine (CID 57000015) is 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine.
What is the SMILES notation for 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
The canonical SMILES for 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine is CCc1ccc(COC2CN(C(Cl)Cl)CCC2c2ccc(OCCCOCc3ccccc3)cc2)cc1.
What is the InChIKey of 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
The InChIKey is IOWMTABTBXVJRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37Cl2NO3/c1-2-24-9-11-26(12-10-24)23-37-30-21-34(31(32)33)18-17-29(30)27-13-15-28(16-14-27)36-20-6-19-35-22-25-7-4-3-5-8-25/h3-5,7-16,29-31H,2,6,17-23H2,1H3.
What are the key properties of 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine?
1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine has a molecular weight of 542.55 g/mol, XLogP of 7.37, 13 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(dichloromethyl)-3-[(4-ethylphenyl)methoxy]-4-[4-(3-phenylmethoxypropoxy)phenyl]piperidine is sourced from PubChem (CID 57000015), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).