4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid

C23H26Cl2N2O3 — CID 24745154

IUPAC4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid
SMILESCC(CC(=O)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-15(17-3-5-18(6-4-17)23(29)30)12-22(28)26-19-8-10-27(11-9-19)14-16-2-7-20(24)21(25)13-16/h2-7,13,15,19H,8-12,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyVWTRLNQXUYAODG-UHFFFAOYSA-N
MW449.38 g/mol
LogP4.97
Rot. Bonds7

About 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid

4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid (PubChem CID 24745154) has the molecular formula C23H26Cl2N2O3 and a molecular weight of 449.38 g/mol. Its IUPAC name is 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid
PubChem CID24745154
Molecular FormulaC23H26Cl2N2O3
Molecular Weight449.38 g/mol
Exact Mass448.13
IUPAC Name4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid
SMILESCC(CC(=O)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(C(=O)O)cc1
InChIInChI=1S/C23H26Cl2N2O3/c1-15(17-3-5-18(6-4-17)23(29)30)12-22(28)26-19-8-10-27(11-9-19)14-16-2-7-20(24)21(25)13-16/h2-7,13,15,19H,8-12,14H2,1H3,(H,26,28)(H,29,30)
InChIKeyVWTRLNQXUYAODG-UHFFFAOYSA-N
XLogP4.97
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.38
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid with MolForge

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Related Compounds

4-[[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]methyl]benzoic acid
CID 122031321
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-methoxyacetamide
CID 86993237
(2R)-2-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]propanamide;dihydrochloride
CID 119883495
lithium;4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutanoic acid;hydride
CID 173119954
methyl 4-[3-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-3-oxopropyl]benzoate
CID 68955678
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-3-phenylsulfanylpropanamide
CID 22396246
N-(1-benzylpiperidin-4-yl)-3,4-dichlorobenzamide
CID 17250317
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-fluorobenzamide
CID 10134420
1-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-2-N-(1-phenylethyl)benzene-1,2-dicarboxamide
CID 20794185
2-(3,4-dichlorophenyl)-N-(1-ethylpiperidin-4-yl)acetamide
CID 17173850
N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]-4-phenylbut-3-enamide
CID 68884586
1-amino-N-[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]cyclopentane-1-carboxamide
CID 119883492

Frequently Asked Questions

What is the IUPAC name of 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid?
The IUPAC name of 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid (CID 24745154) is 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid.
What is the SMILES notation for 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid?
The canonical SMILES for 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid is CC(CC(=O)NC1CCN(Cc2ccc(Cl)c(Cl)c2)CC1)c1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid?
The InChIKey is VWTRLNQXUYAODG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H26Cl2N2O3/c1-15(17-3-5-18(6-4-17)23(29)30)12-22(28)26-19-8-10-27(11-9-19)14-16-2-7-20(24)21(25)13-16/h2-7,13,15,19H,8-12,14H2,1H3,(H,26,28)(H,29,30).
What are the key properties of 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid?
4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid has a molecular weight of 449.38 g/mol, XLogP of 4.97, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[[1-[(3,4-dichlorophenyl)methyl]piperidin-4-yl]amino]-4-oxobutan-2-yl]benzoic acid is sourced from PubChem (CID 24745154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).