1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid

C22H27ClN2O3 — CID 4241257

IUPAC1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(N(C)C)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H27ClN2O3/c1-24(2)17-10-7-15(8-11-17)21(18-14-16(23)9-12-20(18)28-3)25-13-5-4-6-19(25)22(26)27/h7-12,14,19,21H,4-6,13H2,1-3H3,(H,26,27)
InChIKeyAAOOOWLQKKDLMB-UHFFFAOYSA-N
MW402.92 g/mol
LogP4.44
Rot. Bonds6

About 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid

1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid (PubChem CID 4241257) has the molecular formula C22H27ClN2O3 and a molecular weight of 402.92 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
PubChem CID4241257
Molecular FormulaC22H27ClN2O3
Molecular Weight402.92 g/mol
Exact Mass402.17
IUPAC Name1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
SMILESCOc1ccc(Cl)cc1C(c1ccc(N(C)C)cc1)N1CCCCC1C(=O)O
InChIInChI=1S/C22H27ClN2O3/c1-24(2)17-10-7-15(8-11-17)21(18-14-16(23)9-12-20(18)28-3)25-13-5-4-6-19(25)22(26)27/h7-12,14,19,21H,4-6,13H2,1-3H3,(H,26,27)
InChIKeyAAOOOWLQKKDLMB-UHFFFAOYSA-N
XLogP4.44
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.92
LogP ≤ 54.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

1-[(5-chloro-2-methoxyphenyl)-(3,5-dimethylphenyl)methyl]piperidine-2-carboxylic acid
CID 3659958
1-[(5-chloro-2-methoxyphenyl)-naphthalen-2-ylmethyl]piperidine-2-carboxylic acid
CID 5129881
1-[(2-chlorophenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid
CID 5018575
1-[(5-chloro-2-methoxyphenyl)-(3-methoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 3362219
1-[(5-chloro-2-methoxyphenyl)-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3951924
1-[(5-chloro-2-methoxyphenyl)-(2-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 4039276
1-[(4-chlorophenyl)-(2,4-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4262373
1-[(5-chloro-2-ethoxyphenyl)-(3,4,5-trimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4038011
1-[[4-(dimethylamino)phenyl]-(4-ethoxy-3-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3607159
1-[[4-(dimethylamino)phenyl]-(3-ethoxy-4-methoxyphenyl)methyl]pyrrolidine-2-carboxylic acid
CID 3402822
1-[(3-chlorophenyl)-(2,5-dimethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 5033524
1-[(5-chloro-2-methoxyphenyl)-(2-phenylmethoxyphenyl)methyl]piperidine-2-carboxylic acid
CID 4022993

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid (CID 4241257) is 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid is COc1ccc(Cl)cc1C(c1ccc(N(C)C)cc1)N1CCCCC1C(=O)O.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
The InChIKey is AAOOOWLQKKDLMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O3/c1-24(2)17-10-7-15(8-11-17)21(18-14-16(23)9-12-20(18)28-3)25-13-5-4-6-19(25)22(26)27/h7-12,14,19,21H,4-6,13H2,1-3H3,(H,26,27).
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid?
1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid has a molecular weight of 402.92 g/mol, XLogP of 4.44, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)-[4-(dimethylamino)phenyl]methyl]piperidine-2-carboxylic acid is sourced from PubChem (CID 4241257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).