2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid

C23H29N3O3 — CID 69366148

IUPAC2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(-c3cccc(C(C)C)c3)cc2)CCN1C(=O)O
InChIInChI=1S/C23H29N3O3/c1-16(2)19-6-5-7-20(14-19)18-8-10-21(11-9-18)25-12-13-26(22(28)29)23(15-25,24-4)17(3)27/h5-11,14,16,24H,12-13,15H2,1-4H3,(H,28,29)
InChIKeyVPTNTTLMIUUQAP-UHFFFAOYSA-N
MW395.50 g/mol
LogP3.78
Rot. Bonds5

About 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid

2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid (PubChem CID 69366148) has the molecular formula C23H29N3O3 and a molecular weight of 395.50 g/mol. Its IUPAC name is 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid.

Molecular Properties

Compound Name2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid
PubChem CID69366148
Molecular FormulaC23H29N3O3
Molecular Weight395.50 g/mol
Exact Mass395.22
IUPAC Name2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid
SMILESCNC1(C(C)=O)CN(c2ccc(-c3cccc(C(C)C)c3)cc2)CCN1C(=O)O
InChIInChI=1S/C23H29N3O3/c1-16(2)19-6-5-7-20(14-19)18-8-10-21(11-9-18)25-12-13-26(22(28)29)23(15-25,24-4)17(3)27/h5-11,14,16,24H,12-13,15H2,1-4H3,(H,28,29)
InChIKeyVPTNTTLMIUUQAP-UHFFFAOYSA-N
XLogP3.78
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.50
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-acetyl-4-[4-(3-methoxyphenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid
CID 69367314
2-acetyl-4-(4-chlorophenyl)-2-(methylamino)piperazine-1-carboxylic acid
CID 69366611
2-acetyl-4-[4-(2,4-dichlorophenyl)phenyl]-2-(methylamino)piperazine-1-carboxylic acid
CID 69366929
2-(methylamino)-2-(2-oxoethyl)-4-(3-phenylphenyl)piperazine-1-carboxylic acid
CID 87799450
1-phenyl-4-(3-propan-2-ylphenyl)benzene;1-phenyl-4-(4-propan-2-ylphenyl)benzene
CID 160951739
2-(methylamino)-2-(2-oxoethyl)-4-[4-[4-(trifluoromethyl)phenyl]phenyl]piperazine-1-carboxylic acid
CID 87798856
2,2-dimethyl-1-[4-[5-(3-propan-2-ylphenyl)-2-pyridinyl]piperazin-1-yl]propan-1-one
CID 165380517
2,2-dimethyl-4-[4-(3-propan-2-ylphenyl)phenyl]sulfonylthiomorpholine-3-carboxylic acid
CID 23441178
N-methyl-3-(4-pyrrolidin-1-ylphenyl)benzamide
CID 168513530
4-(4-fluorophenyl)-2-(methylamino)-2-(2-oxoethyl)piperazine-1-carboxylic acid
CID 87798702
(2R)-2-[3-[4-(4-tert-butylpiperazin-1-yl)phenyl]phenyl]-N-(cyanomethyl)-4-methylpentanamide
CID 11070333
N-(cyanomethyl)-2-[3-[4-(4-methylpiperazin-1-yl)phenyl]phenyl]-3-phenylpropanamide
CID 10972182

Frequently Asked Questions

What is the IUPAC name of 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid?
The IUPAC name of 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid (CID 69366148) is 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid.
What is the SMILES notation for 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid?
The canonical SMILES for 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid is CNC1(C(C)=O)CN(c2ccc(-c3cccc(C(C)C)c3)cc2)CCN1C(=O)O.
What is the InChIKey of 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid?
The InChIKey is VPTNTTLMIUUQAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O3/c1-16(2)19-6-5-7-20(14-19)18-8-10-21(11-9-18)25-12-13-26(22(28)29)23(15-25,24-4)17(3)27/h5-11,14,16,24H,12-13,15H2,1-4H3,(H,28,29).
What are the key properties of 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid?
2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid has a molecular weight of 395.50 g/mol, XLogP of 3.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-acetyl-2-(methylamino)-4-[4-(3-propan-2-ylphenyl)phenyl]piperazine-1-carboxylic acid is sourced from PubChem (CID 69366148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).