4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid

C21H25N3O3 — CID 118367030

IUPAC4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)Nc2ccccc2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-15-12-23(21(27)22-19-6-4-3-5-7-19)13-16(2)24(15)14-17-8-10-18(11-9-17)20(25)26/h3-11,15-16H,12-14H2,1-2H3,(H,22,27)(H,25,26)/t15-,16+
InChIKeyVUVRKOZJOJYLAY-IYBDPMFKSA-N
MW367.45 g/mol
LogP3.51
Rot. Bonds4

About 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid

4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid (PubChem CID 118367030) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid.

Molecular Properties

Compound Name4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
PubChem CID118367030
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid
SMILESC[C@@H]1CN(C(=O)Nc2ccccc2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1
InChIInChI=1S/C21H25N3O3/c1-15-12-23(21(27)22-19-6-4-3-5-7-19)13-16(2)24(15)14-17-8-10-18(11-9-17)20(25)26/h3-11,15-16H,12-14H2,1-2H3,(H,22,27)(H,25,26)/t15-,16+
InChIKeyVUVRKOZJOJYLAY-IYBDPMFKSA-N
XLogP3.51
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid with MolForge

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Related Compounds

methyl 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoate
CID 118367502
4-[[(3S,5R)-4-benzyl-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259792
(3S,5R)-4-[[4-(hydroxycarbamoyl)phenyl]methyl]-3,5-dimethyl-N-(3-methylphenyl)piperazine-1-carboxamide
CID 118367246
4-(2-methoxyethyl)-3,5-dimethyl-N-phenylpiperazine-1-carboxamide
CID 110290209
4-[[(3S,5R)-4-[[4-[(4-acetylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259804
4-[[(2S,6R)-2,6-dimethyl-4-(thiophene-2-carbonyl)piperazin-1-yl]methyl]benzoic acid
CID 135259823
(4-benzyl-3,5-dimethylpiperazin-1-yl)-(4-tert-butylphenyl)methanone
CID 110657689
4-[[(3R,5S)-4-[(3-chlorophenyl)methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259846
methyl 4-[[(3R,5S)-4-[[4-[(4-benzylpiperazin-1-yl)methyl]phenyl]methyl]-3,5-dimethylpiperazin-1-yl]methyl]benzoate
CID 118367213
N-(3-chlorophenyl)-3,5-dimethyl-4-(2-phenylethyl)piperazine-1-carboxamide
CID 110658318
1-(4-benzyl-3,5-dimethylpiperazin-1-yl)propan-1-one
CID 110393858
4-[[(2R,6S)-4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]methyl]benzoic acid
CID 135259778

Frequently Asked Questions

What is the IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid?
The IUPAC name of 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid (CID 118367030) is 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid.
What is the SMILES notation for 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid?
The canonical SMILES for 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid is C[C@@H]1CN(C(=O)Nc2ccccc2)C[C@H](C)N1Cc1ccc(C(=O)O)cc1.
What is the InChIKey of 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid?
The InChIKey is VUVRKOZJOJYLAY-IYBDPMFKSA-N. The full InChI is InChI=1S/C21H25N3O3/c1-15-12-23(21(27)22-19-6-4-3-5-7-19)13-16(2)24(15)14-17-8-10-18(11-9-17)20(25)26/h3-11,15-16H,12-14H2,1-2H3,(H,22,27)(H,25,26)/t15-,16+.
What are the key properties of 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid?
4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid has a molecular weight of 367.45 g/mol, XLogP of 3.51, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(2S,6R)-2,6-dimethyl-4-(phenylcarbamoyl)piperazin-1-yl]methyl]benzoic acid is sourced from PubChem (CID 118367030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).