2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid

C25H31NO3 — CID 18448494

IUPAC2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C2CCCN(C(=O)CCc3ccc(C(C)C)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C25H31NO3/c1-17(2)20-9-6-19(7-10-20)8-13-24(27)26-14-4-5-22(16-26)21-11-12-23(25(28)29)18(3)15-21/h6-7,9-12,15,17,22H,4-5,8,13-14,16H2,1-3H3,(H,28,29)
InChIKeyZCMABXBITVDWGM-UHFFFAOYSA-N
MW393.53 g/mol
LogP5.16
Rot. Bonds6

About 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid

2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid (PubChem CID 18448494) has the molecular formula C25H31NO3 and a molecular weight of 393.53 g/mol. Its IUPAC name is 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid.

Molecular Properties

Compound Name2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid
PubChem CID18448494
Molecular FormulaC25H31NO3
Molecular Weight393.53 g/mol
Exact Mass393.23
IUPAC Name2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid
SMILESCc1cc(C2CCCN(C(=O)CCc3ccc(C(C)C)cc3)C2)ccc1C(=O)O
InChIInChI=1S/C25H31NO3/c1-17(2)20-9-6-19(7-10-20)8-13-24(27)26-14-4-5-22(16-26)21-11-12-23(25(28)29)18(3)15-21/h6-7,9-12,15,17,22H,4-5,8,13-14,16H2,1-3H3,(H,28,29)
InChIKeyZCMABXBITVDWGM-UHFFFAOYSA-N
XLogP5.16
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500393.53
LogP ≤ 55.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1-[3-(4-methylphenyl)piperidin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 141148896
2-methyl-4-[1-[3-(4-propan-2-ylphenyl)prop-2-enoyl]piperidin-3-yl]benzoic acid
CID 69416729
1-[(9aS)-1,3,4,5,7,8,9,9a-octahydropyrrolo[1,2-a][1,4]diazepin-2-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 95283468
2-methyl-4-[3-oxo-5-(4-propan-2-ylphenyl)pentyl]benzoic acid
CID 70377931
1-[3-(4-chlorophenyl)piperidin-1-yl]-3-(4-hydroxyphenyl)propan-1-one
CID 118779777
2-methyl-4-[1-[[4-(trifluoromethyl)phenyl]methoxycarbonyl]piperidin-3-yl]benzoic acid
CID 68884147
3-phenyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608490
1-[4-(2-cyclopentylacetyl)piperazin-1-yl]-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774407
1-(4-cyclopentylpiperazin-1-yl)-3-(4-propan-2-ylphenyl)propan-1-one
CID 55774449
(3R)-1-[3-(4-methylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 81118292
1-[3-(3,4-dimethylphenyl)propanoyl]piperidine-3-carboxylic acid
CID 84613853
1-[3-(4-methoxyphenyl)azepan-1-yl]-3-phenylpropan-1-one
CID 121147024

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid?
The IUPAC name of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid (CID 18448494) is 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid.
What is the SMILES notation for 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid?
The canonical SMILES for 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid is Cc1cc(C2CCCN(C(=O)CCc3ccc(C(C)C)cc3)C2)ccc1C(=O)O.
What is the InChIKey of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid?
The InChIKey is ZCMABXBITVDWGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO3/c1-17(2)20-9-6-19(7-10-20)8-13-24(27)26-14-4-5-22(16-26)21-11-12-23(25(28)29)18(3)15-21/h6-7,9-12,15,17,22H,4-5,8,13-14,16H2,1-3H3,(H,28,29).
What are the key properties of 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid?
2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid has a molecular weight of 393.53 g/mol, XLogP of 5.16, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[1-[3-(4-propan-2-ylphenyl)propanoyl]piperidin-3-yl]benzoic acid is sourced from PubChem (CID 18448494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).