3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid

C14H18ClNO3 — CID 134548703

IUPAC3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1CN1CCCCC1
InChIInChI=1S/C14H18ClNO3/c1-19-13-8-10(14(17)18)7-12(15)11(13)9-16-5-3-2-4-6-16/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyLLHWPORMISUDGP-UHFFFAOYSA-N
MW283.75 g/mol
LogP3.03
Rot. Bonds4

About 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid

3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid (PubChem CID 134548703) has the molecular formula C14H18ClNO3 and a molecular weight of 283.75 g/mol. Its IUPAC name is 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid.

Molecular Properties

Compound Name3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
PubChem CID134548703
Molecular FormulaC14H18ClNO3
Molecular Weight283.75 g/mol
Exact Mass283.10
IUPAC Name3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
SMILESCOc1cc(C(=O)O)cc(Cl)c1CN1CCCCC1
InChIInChI=1S/C14H18ClNO3/c1-19-13-8-10(14(17)18)7-12(15)11(13)9-16-5-3-2-4-6-16/h7-8H,2-6,9H2,1H3,(H,17,18)
InChIKeyLLHWPORMISUDGP-UHFFFAOYSA-N
XLogP3.03
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.75
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bis[3,5-dimethoxy-4-(pyrrolidin-1-ylmethyl)phenyl]methanone
CID 57236214
3-chloro-5-ethenyl-4-(piperidin-1-ylmethyl)benzoic acid
CID 134548559
3-methoxy-4-(piperidin-1-ylmethyl)benzoic acid
CID 117219368
[3,5-dimethoxy-4-(piperidin-1-ylmethyl)phenyl] trifluoromethanesulfonate
CID 58266306
1-[(2,6-dimethoxy-4-methylphenyl)methyl]piperidine
CID 166722775
1-(3-chloro-4-methoxyphenyl)-2-pyrrolidin-1-ylethanone
CID 43227598
3,5-dimethoxy-4-pyrrolidin-1-ylbenzoic acid
CID 101437500
oxalic acid;1-[(3,4,5-trimethoxyphenyl)methyl]azepane
CID 23724185
3-[4-[(2-chloro-6-methoxyphenyl)methyl]piperazin-1-yl]propanoic acid
CID 104818946
1-(3-chloro-4-methoxyphenyl)-2-methyl-3-piperidin-1-ylpropan-1-one
CID 12952367
2-[4-methoxy-3-(piperidin-1-ylmethyl)phenyl]-2-oxoacetic acid
CID 117444225
1-[[2-chloro-4-(2,3-dihydro-1,4-benzodioxin-6-yloxy)-6-methoxyphenyl]methyl]pyrrolidine
CID 56710181

Frequently Asked Questions

What is the IUPAC name of 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
The IUPAC name of 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid (CID 134548703) is 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid.
What is the SMILES notation for 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
The canonical SMILES for 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid is COc1cc(C(=O)O)cc(Cl)c1CN1CCCCC1.
What is the InChIKey of 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
The InChIKey is LLHWPORMISUDGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClNO3/c1-19-13-8-10(14(17)18)7-12(15)11(13)9-16-5-3-2-4-6-16/h7-8H,2-6,9H2,1H3,(H,17,18).
What are the key properties of 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid?
3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid has a molecular weight of 283.75 g/mol, XLogP of 3.03, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-5-methoxy-4-(piperidin-1-ylmethyl)benzoic acid is sourced from PubChem (CID 134548703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).