2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid

C26H33ClN2O4 — CID 69261683

IUPAC2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1N1CCC(CN2CCC(Oc3ccc(Cl)cc3C)CC2)CC1
InChIInChI=1S/C26H33ClN2O4/c1-18-16-20(27)6-7-23(18)33-21-10-12-28(13-11-21)17-19-8-14-29(15-9-19)25-22(26(30)31)4-3-5-24(25)32-2/h3-7,16,19,21H,8-15,17H2,1-2H3,(H,30,31)
InChIKeyRDPMCEVWQNKSSA-UHFFFAOYSA-N
MW473.01 g/mol
LogP5.12
Rot. Bonds7

About 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid

2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid (PubChem CID 69261683) has the molecular formula C26H33ClN2O4 and a molecular weight of 473.01 g/mol. Its IUPAC name is 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid
PubChem CID69261683
Molecular FormulaC26H33ClN2O4
Molecular Weight473.01 g/mol
Exact Mass472.21
IUPAC Name2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1N1CCC(CN2CCC(Oc3ccc(Cl)cc3C)CC2)CC1
InChIInChI=1S/C26H33ClN2O4/c1-18-16-20(27)6-7-23(18)33-21-10-12-28(13-11-21)17-19-8-14-29(15-9-19)25-22(26(30)31)4-3-5-24(25)32-2/h3-7,16,19,21H,8-15,17H2,1-2H3,(H,30,31)
InChIKeyRDPMCEVWQNKSSA-UHFFFAOYSA-N
XLogP5.12
TPSA62.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.01
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid with MolForge

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Related Compounds

2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68931692
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 141166993
(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 71456722
2-[4-[[4-(3,4-dichlorophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-6-methylpyridine-3-carboxylic acid
CID 69260714
tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
CID 69260707
5-chloro-2-(4-methylcyclohexyl)oxybenzoic acid
CID 55138471
2-[4-(4-chlorophenoxy)piperidin-1-yl]-3-methoxybenzaldehyde
CID 88880264
2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 69348039
(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 71072060
2-[4-[[(3S)-3-(4-chlorophenoxy)pyrrolidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
CID 69261387
2-[2-(4-chloro-2-methylphenoxy)ethoxy]benzoic acid
CID 43532238
2-[4-[[4-(4-chloro-3-ethylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-5-fluorobenzoic acid
CID 69261801

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid?
The IUPAC name of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid (CID 69261683) is 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid.
What is the SMILES notation for 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid?
The canonical SMILES for 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid is COc1cccc(C(=O)O)c1N1CCC(CN2CCC(Oc3ccc(Cl)cc3C)CC2)CC1.
What is the InChIKey of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid?
The InChIKey is RDPMCEVWQNKSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H33ClN2O4/c1-18-16-20(27)6-7-23(18)33-21-10-12-28(13-11-21)17-19-8-14-29(15-9-19)25-22(26(30)31)4-3-5-24(25)32-2/h3-7,16,19,21H,8-15,17H2,1-2H3,(H,30,31).
What are the key properties of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid?
2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid has a molecular weight of 473.01 g/mol, XLogP of 5.12, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid is sourced from PubChem (CID 69261683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).