2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid

C22H27N3O3 — CID 125008589

IUPAC2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)N1CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)[C@@H](C(N)=O)C1
InChIInChI=1S/C22H27N3O3/c1-15(2)24-11-12-25(20(14-24)21(23)26)13-16-7-9-17(10-8-16)18-5-3-4-6-19(18)22(27)28/h3-10,15,20H,11-14H2,1-2H3,(H2,23,26)(H,27,28)/t20-/m1/s1
InChIKeyUWBXSGWVLOOEIN-HXUWFJFHSA-N
MW381.48 g/mol
LogP2.43
Rot. Bonds6

About 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid

2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid (PubChem CID 125008589) has the molecular formula C22H27N3O3 and a molecular weight of 381.48 g/mol. Its IUPAC name is 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid
PubChem CID125008589
Molecular FormulaC22H27N3O3
Molecular Weight381.48 g/mol
Exact Mass381.21
IUPAC Name2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid
SMILESCC(C)N1CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)[C@@H](C(N)=O)C1
InChIInChI=1S/C22H27N3O3/c1-15(2)24-11-12-25(20(14-24)21(23)26)13-16-7-9-17(10-8-16)18-5-3-4-6-19(18)22(27)28/h3-10,15,20H,11-14H2,1-2H3,(H2,23,26)(H,27,28)/t20-/m1/s1
InChIKeyUWBXSGWVLOOEIN-HXUWFJFHSA-N
XLogP2.43
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.48
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2S)-1-benzyl-N-methyl-4-propan-2-ylpiperazine-2-carboxamide
CID 95827904
1,4-dibenzylpiperazine-2-carboxamide
CID 11392722
(2S)-1-(3-phenylpropanoyl)-4-propan-2-ylpiperazine-2-carboxamide
CID 124951183
2-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]phenyl]benzoic acid
CID 166385430
2-[4-[[3-cyclohexyl-4-methyl-5-(3-methylbutyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19740980
2-[4-[[3-cyclohexyl-5-(2-methylpropyl)-2-oxoimidazol-1-yl]methyl]phenyl]benzoic acid
CID 19741575
2-[4-[[(3R)-3-carbamoyl-3-methylpiperidin-1-yl]methyl]phenyl]benzoic acid
CID 125014660
2-[4-[(3-methylbutan-2-ylideneamino)methyl]phenyl]benzoic acid
CID 123673583
2-[4-[[(2R)-2-(5-methyl-1,3,4-oxadiazol-2-yl)piperidin-1-yl]methyl]phenyl]benzoic acid
CID 124951175
2-phenyl-N-[(1-propan-2-ylpyrrolidin-3-yl)methyl]benzamide
CID 56716281
2-[4-[(5-oxo-3-propan-2-yl-1H-1,2,4-triazol-2-yl)methyl]phenyl]benzoic acid
CID 139834996
(2R)-1-benzylpyrrolidine-2-carboxamide;hydrochloride
CID 141477985

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid (CID 125008589) is 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid is CC(C)N1CCN(Cc2ccc(-c3ccccc3C(=O)O)cc2)[C@@H](C(N)=O)C1.
What is the InChIKey of 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is UWBXSGWVLOOEIN-HXUWFJFHSA-N. The full InChI is InChI=1S/C22H27N3O3/c1-15(2)24-11-12-25(20(14-24)21(23)26)13-16-7-9-17(10-8-16)18-5-3-4-6-19(18)22(27)28/h3-10,15,20H,11-14H2,1-2H3,(H2,23,26)(H,27,28)/t20-/m1/s1.
What are the key properties of 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 381.48 g/mol, XLogP of 2.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[(2R)-2-carbamoyl-4-propan-2-ylpiperazin-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 125008589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).