4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid

C19H26Cl2N2O3 — CID 141166993

IUPAC4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCc1c(OC2CCN(CC3CCN(C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C19H26Cl2N2O3/c1-13-17(3-2-16(20)18(13)21)26-15-6-8-22(9-7-15)12-14-4-10-23(11-5-14)19(24)25/h2-3,14-15H,4-12H2,1H3,(H,24,25)
InChIKeySSSQNMFIXNQYRK-UHFFFAOYSA-N
MW401.33 g/mol
LogP4.54
Rot. Bonds4

About 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid

4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid (PubChem CID 141166993) has the molecular formula C19H26Cl2N2O3 and a molecular weight of 401.33 g/mol. Its IUPAC name is 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid.

Molecular Properties

Compound Name4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
PubChem CID141166993
Molecular FormulaC19H26Cl2N2O3
Molecular Weight401.33 g/mol
Exact Mass400.13
IUPAC Name4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
SMILESCc1c(OC2CCN(CC3CCN(C(=O)O)CC3)CC2)ccc(Cl)c1Cl
InChIInChI=1S/C19H26Cl2N2O3/c1-13-17(3-2-16(20)18(13)21)26-15-6-8-22(9-7-15)12-14-4-10-23(11-5-14)19(24)25/h2-3,14-15H,4-12H2,1H3,(H,24,25)
InChIKeySSSQNMFIXNQYRK-UHFFFAOYSA-N
XLogP4.54
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.33
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2R)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 71072060
benzenesulfonic acid;4-(3,4-dichloro-2-methylphenoxy)-1-(piperidin-4-ylmethyl)piperidine
CID 86622716
(2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 66615627
(2S)-3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoic acid
CID 71072067
2-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-2-(2-methylphenyl)acetic acid
CID 69348039
benzenesulfonyl (2S)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
CID 87075453
methyl 3-(3-cyanophenyl)-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]propanoate
CID 71072053
methyl 3-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]-1,2-dihydroxycyclopentyl]-2-[4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)propanoate
CID 87762824
2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 66615700
(2S)-2-[4-[[4-(3-chloro-4-cyano-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 66615672
2-chloro-5-[[(2R)-3-[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]-2-hydroxypropyl]carbamoyl]benzoic acid
CID 11226087
tert-butyl 3-[4-[[4-(2,4-dichloro-3-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]benzoate
CID 69260707

Frequently Asked Questions

What is the IUPAC name of 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The IUPAC name of 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid (CID 141166993) is 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid.
What is the SMILES notation for 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The canonical SMILES for 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid is Cc1c(OC2CCN(CC3CCN(C(=O)O)CC3)CC2)ccc(Cl)c1Cl.
What is the InChIKey of 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
The InChIKey is SSSQNMFIXNQYRK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26Cl2N2O3/c1-13-17(3-2-16(20)18(13)21)26-15-6-8-22(9-7-15)12-14-4-10-23(11-5-14)19(24)25/h2-3,14-15H,4-12H2,1H3,(H,24,25).
What are the key properties of 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid?
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid has a molecular weight of 401.33 g/mol, XLogP of 4.54, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid is sourced from PubChem (CID 141166993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).