2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride

C24H30ClNO5 — CID 169490787

IUPAC2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride
SMILESCOc1cc(CC(=O)CC2CCN(Cc3ccccc3)CC2)c(C(=O)O)cc1OC.Cl
InChIInChI=1S/C24H29NO5.ClH/c1-29-22-14-19(21(24(27)28)15-23(22)30-2)13-20(26)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,27,28);1H
InChIKeyXNMHFBDLCRKDRB-UHFFFAOYSA-N
MW447.96 g/mol
LogP4.24
Rot. Bonds9

About 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride

2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride (PubChem CID 169490787) has the molecular formula C24H30ClNO5 and a molecular weight of 447.96 g/mol. Its IUPAC name is 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride.

Molecular Properties

Compound Name2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride
PubChem CID169490787
Molecular FormulaC24H30ClNO5
Molecular Weight447.96 g/mol
Exact Mass447.18
IUPAC Name2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride
SMILESCOc1cc(CC(=O)CC2CCN(Cc3ccccc3)CC2)c(C(=O)O)cc1OC.Cl
InChIInChI=1S/C24H29NO5.ClH/c1-29-22-14-19(21(24(27)28)15-23(22)30-2)13-20(26)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,27,28);1H
InChIKeyXNMHFBDLCRKDRB-UHFFFAOYSA-N
XLogP4.24
TPSA76.07 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500447.96
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methane;methyl 2-(1-benzylpiperidin-4-yl)acetate
CID 78582433
methyl 2-[1-[(3,4-dimethoxyphenyl)methyl]piperidin-4-yl]acetate
CID 16767490
acetyl 2-(1-benzylpiperidin-4-yl)acetate
CID 175102662
4-amino-N-(1-benzylpiperidin-4-yl)-5-chloro-2-methoxybenzamide;dihydrochloride
CID 119827622
methyl 2-(1-benzylpiperidin-4-yl)ethanimidate;dihydrochloride
CID 14518101
4-benzyl-1-[(3,4-dimethoxyphenyl)methyl]piperidine
CID 765092
propan-2-yl 2-(1-benzylpiperidin-4-yl)acetate
CID 83983157
2-methoxy-5-[[4-(methoxymethyl)piperidin-1-yl]methyl]benzoic acid
CID 65339609
2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;methanol;hydrochloride
CID 89401154
(2S)-2-[(1-benzylpiperidin-4-yl)methyl]-5,6-dimethoxy-2,3-dihydroinden-1-one;hydrochloride
CID 70695523
(1-benzylpyrrolidin-3-yl)methyl 3-methoxynaphthalene-2-carboxylate
CID 10690882
1-benzyl-4-[2-[(4,5-dimethoxy-2-methylphenyl)methyl]butyl]piperidine
CID 143582635

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride?
The IUPAC name of 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride (CID 169490787) is 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride.
What is the SMILES notation for 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride?
The canonical SMILES for 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride is COc1cc(CC(=O)CC2CCN(Cc3ccccc3)CC2)c(C(=O)O)cc1OC.Cl.
What is the InChIKey of 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride?
The InChIKey is XNMHFBDLCRKDRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H29NO5.ClH/c1-29-22-14-19(21(24(27)28)15-23(22)30-2)13-20(26)12-17-8-10-25(11-9-17)16-18-6-4-3-5-7-18;/h3-7,14-15,17H,8-13,16H2,1-2H3,(H,27,28);1H.
What are the key properties of 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride?
2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride has a molecular weight of 447.96 g/mol, XLogP of 4.24, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1-benzylpiperidin-4-yl)-2-oxopropyl]-4,5-dimethoxybenzoic acid;hydrochloride is sourced from PubChem (CID 169490787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).