4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid

C18H26ClNO2 — CID 138057941

IUPAC4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)CC1(C)CCN(Cc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C18H26ClNO2/c1-13(2)11-18(3)6-8-20(9-7-18)12-15-10-14(17(21)22)4-5-16(15)19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,22)
InChIKeyXAXKSJQNJPJBKW-UHFFFAOYSA-N
MW323.86 g/mol
LogP4.69
Rot. Bonds5

About 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid

4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid (PubChem CID 138057941) has the molecular formula C18H26ClNO2 and a molecular weight of 323.86 g/mol. Its IUPAC name is 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
PubChem CID138057941
Molecular FormulaC18H26ClNO2
Molecular Weight323.86 g/mol
Exact Mass323.17
IUPAC Name4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid
SMILESCC(C)CC1(C)CCN(Cc2cc(C(=O)O)ccc2Cl)CC1
InChIInChI=1S/C18H26ClNO2/c1-13(2)11-18(3)6-8-20(9-7-18)12-15-10-14(17(21)22)4-5-16(15)19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,22)
InChIKeyXAXKSJQNJPJBKW-UHFFFAOYSA-N
XLogP4.69
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.86
LogP ≤ 54.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

3-chloro-4-[(4,4-difluoropiperidin-1-yl)methyl]benzoic acid
CID 166594026
3-chloro-4-[[4-(2-methylpropyl)piperazin-1-yl]methyl]benzoic acid
CID 102669952
4-chloro-3-ethylbenzoic acid
CID 21412279
3-chloro-4-[(4,4-diethylpiperidin-1-yl)methyl]benzoic acid
CID 102669962
3-chloro-4-[(4-propan-2-ylpiperazin-1-yl)methyl]benzoic acid;hydrochloride
CID 166594023
4-chloro-3-[(4-propoxyazepan-1-yl)methyl]benzoic acid
CID 138003876
4-chloro-3-[[4-(4-methyl-1,2,4-triazol-3-yl)piperazin-1-yl]methyl]benzoic acid
CID 167962240
4-chloro-3-[2-(disulfanyl)propyl]benzoic acid
CID 20976525
4-chloro-3-[(3-oxo-2-propan-2-ylpiperazin-1-yl)methyl]benzoic acid
CID 146093085
3-ethyl-4-[(4-methylpiperazin-1-yl)methyl]benzoic acid
CID 23145848
4-chloro-3-[[(3S,4S)-3-methylsulfonyl-4-(trifluoromethyl)pyrrolidin-1-yl]methyl]benzoic acid
CID 136583406
3-[(7,7-dimethyl-1,4-thiazepan-4-yl)methyl]-4-fluorobenzoic acid
CID 107456407

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid (CID 138057941) is 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid is CC(C)CC1(C)CCN(Cc2cc(C(=O)O)ccc2Cl)CC1.
What is the InChIKey of 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid?
The InChIKey is XAXKSJQNJPJBKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26ClNO2/c1-13(2)11-18(3)6-8-20(9-7-18)12-15-10-14(17(21)22)4-5-16(15)19/h4-5,10,13H,6-9,11-12H2,1-3H3,(H,21,22).
What are the key properties of 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid?
4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid has a molecular weight of 323.86 g/mol, XLogP of 4.69, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-[[4-methyl-4-(2-methylpropyl)piperidin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 138057941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).