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

C27H35ClN2O3 — CID 68931692

IUPAC2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1cc(Cl)ccc1OC1CCN(CC2CCN(C(Cc3ccccc3)C(=O)O)CC2)CC1
InChIInChI=1S/C27H35ClN2O3/c1-20-17-23(28)7-8-26(20)33-24-11-13-29(14-12-24)19-22-9-15-30(16-10-22)25(27(31)32)18-21-5-3-2-4-6-21/h2-8,17,22,24-25H,9-16,18-19H2,1H3,(H,31,32)
InChIKeyQPQFIUAANMRSOR-UHFFFAOYSA-N
MW471.04 g/mol
LogP4.90
Rot. Bonds8

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

2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (PubChem CID 68931692) has the molecular formula C27H35ClN2O3 and a molecular weight of 471.04 g/mol. Its IUPAC name is 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.

Molecular Properties

Compound Name2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
PubChem CID68931692
Molecular FormulaC27H35ClN2O3
Molecular Weight471.04 g/mol
Exact Mass470.23
IUPAC Name2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
SMILESCc1cc(Cl)ccc1OC1CCN(CC2CCN(C(Cc3ccccc3)C(=O)O)CC2)CC1
InChIInChI=1S/C27H35ClN2O3/c1-20-17-23(28)7-8-26(20)33-24-11-13-29(14-12-24)19-22-9-15-30(16-10-22)25(27(31)32)18-21-5-3-2-4-6-21/h2-8,17,22,24-25H,9-16,18-19H2,1H3,(H,31,32)
InChIKeyQPQFIUAANMRSOR-UHFFFAOYSA-N
XLogP4.90
TPSA53.01 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.04
LogP ≤ 54.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

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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
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-[4-[[4-(3-chloro-4-cyanophenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid
CID 68930022
(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-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-methoxybenzoic acid
CID 69261683
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
4-[[4-(3,4-dichloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidine-1-carboxylic acid
CID 141166993
1-(4-benzylpiperidin-1-yl)-2-(4-chloro-2-methylphenoxy)propan-1-one
CID 4143277
(2S)-2-[4-[[4-(4-fluoro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-(4-fluorophenyl)-2-methylpropanoic acid
CID 71456722

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The IUPAC name of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid (CID 68931692) is 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid.
What is the SMILES notation for 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The canonical SMILES for 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid is Cc1cc(Cl)ccc1OC1CCN(CC2CCN(C(Cc3ccccc3)C(=O)O)CC2)CC1.
What is the InChIKey of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
The InChIKey is QPQFIUAANMRSOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35ClN2O3/c1-20-17-23(28)7-8-26(20)33-24-11-13-29(14-12-24)19-22-9-15-30(16-10-22)25(27(31)32)18-21-5-3-2-4-6-21/h2-8,17,22,24-25H,9-16,18-19H2,1H3,(H,31,32).
What are the key properties of 2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid?
2-[4-[[4-(4-chloro-2-methylphenoxy)piperidin-1-yl]methyl]piperidin-1-yl]-3-phenylpropanoic acid has a molecular weight of 471.04 g/mol, XLogP of 4.90, 8 rotatable bonds, 1 hydrogen bond donors, and 4 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-phenylpropanoic acid is sourced from PubChem (CID 68931692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).