1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid

C22H26ClNO3 — CID 3659958

IUPAC1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cc(C)cc(C)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H26ClNO3/c1-14-10-15(2)12-16(11-14)21(18-13-17(23)7-8-20(18)27-3)24-9-5-4-6-19(24)22(25)26/h7-8,10-13,19,21H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyUCZKLKJRSYGILX-UHFFFAOYSA-N
MW387.91 g/mol
LogP4.99
Rot. Bonds5

About 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid (PubChem CID 3659958) has the molecular formula C22H26ClNO3 and a molecular weight of 387.91 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
PubChem CID3659958
Molecular FormulaC22H26ClNO3
Molecular Weight387.91 g/mol
Exact Mass387.16
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1cc(C)cc(C)c1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H26ClNO3/c1-14-10-15(2)12-16(11-14)21(18-13-17(23)7-8-20(18)27-3)24-9-5-4-6-19(24)22(25)26/h7-8,10-13,19,21H,4-6,9H2,1-3H3,(H,25,26)
InChIKeyUCZKLKJRSYGILX-UHFFFAOYSA-N
XLogP4.99
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.91
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 4241257
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(5-fluoro-2-methoxyphenyl)-(3-methylphenyl)methyl]piperidine-2-carboxylic acid
CID 3946960
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993
1-[(2-chlorophenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5018582
1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(5-chloro-2-methoxyphenyl)-quinolin-4-ylmethyl]piperidine-2-carboxylic acid
CID 4002320

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid (CID 3659958) is 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid is COc1ccc(Cl)cc1C(c1cc(C)cc(C)c1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
The InChIKey is UCZKLKJRSYGILX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26ClNO3/c1-14-10-15(2)12-16(11-14)21(18-13-17(23)7-8-20(18)27-3)24-9-5-4-6-19(24)22(25)26/h7-8,10-13,19,21H,4-6,9H2,1-3H3,(H,25,26).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid has a molecular weight of 387.91 g/mol, XLogP of 4.99, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 3659958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).