1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

C20H21Cl2NO3 — CID 5030410

IUPAC1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C20H21Cl2NO3/c1-26-16-4-2-3-14(11-16)19(15-5-6-17(21)18(22)12-15)23-9-7-13(8-10-23)20(24)25/h2-6,11-13,19H,7-10H2,1H3,(H,24,25)
InChIKeyRVFKKKVMUYKNSR-UHFFFAOYSA-N
MW394.30 g/mol
LogP4.89
Rot. Bonds5

About 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid

1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (PubChem CID 5030410) has the molecular formula C20H21Cl2NO3 and a molecular weight of 394.30 g/mol. Its IUPAC name is 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.

Molecular Properties

Compound Name1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
PubChem CID5030410
Molecular FormulaC20H21Cl2NO3
Molecular Weight394.30 g/mol
Exact Mass393.09
IUPAC Name1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
SMILESCOc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)c1
InChIInChI=1S/C20H21Cl2NO3/c1-26-16-4-2-3-14(11-16)19(15-5-6-17(21)18(22)12-15)23-9-7-13(8-10-23)20(24)25/h2-6,11-13,19H,7-10H2,1H3,(H,24,25)
InChIKeyRVFKKKVMUYKNSR-UHFFFAOYSA-N
XLogP4.89
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.30
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(3,4-dichlorophenyl)-(3-ethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 4598691
1-[(3-methoxyphenyl)-(2-methylphenyl)methyl]piperidine-4-carboxylic acid
CID 3889238
1-[(4-ethoxy-3-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3522390
1-[(5-chloro-2-methoxyphenyl)-(3,4-dichlorophenyl)methyl]piperidine-4-carboxylic acid
CID 4620642
1-[(3,4-dichlorophenyl)-(4-methylsulfanylphenyl)methyl]piperidine-4-carboxylic acid
CID 3992760
1-[(3-methoxyphenyl)-[2-(trifluoromethyl)phenyl]methyl]piperidine-4-carboxylic acid
CID 3970675
1-[(3,4-dichlorophenyl)-naphthalen-1-ylmethyl]piperidine-4-carboxylic acid
CID 3912744
1-[isoquinolin-6-yl-(4-methoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3534185
1-[(3-ethoxyphenyl)-naphthalen-2-ylmethyl]piperidine-4-carboxylic acid
CID 3895314
1-[(2,4-dimethoxyphenyl)-(3-fluorophenyl)methyl]piperidine-4-carboxylic acid
CID 4015353
1-[(3-bromophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-4-carboxylic acid
CID 3927621
1-[(3,4-dichlorophenyl)-phenylmethyl]-N-propylpiperidine-4-carboxamide
CID 44528936

Frequently Asked Questions

What is the IUPAC name of 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The IUPAC name of 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid (CID 5030410) is 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid.
What is the SMILES notation for 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The canonical SMILES for 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is COc1cccc(C(c2ccc(Cl)c(Cl)c2)N2CCC(C(=O)O)CC2)c1.
What is the InChIKey of 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
The InChIKey is RVFKKKVMUYKNSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21Cl2NO3/c1-26-16-4-2-3-14(11-16)19(15-5-6-17(21)18(22)12-15)23-9-7-13(8-10-23)20(24)25/h2-6,11-13,19H,7-10H2,1H3,(H,24,25).
What are the key properties of 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid?
1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid has a molecular weight of 394.30 g/mol, XLogP of 4.89, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3,4-dichlorophenyl)-(3-methoxyphenyl)methyl]piperidine-4-carboxylic acid is sourced from PubChem (CID 5030410), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).