2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

C22H34N2O3 — CID 74577053

IUPAC2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CCC1CN(C(=O)CC(C)(C)C)CCC1CC(=O)O)c1ccccc1
InChIInChI=1S/C22H34N2O3/c1-22(2,3)15-20(25)24-13-11-17(14-21(26)27)18(16-24)10-12-23(4)19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3,(H,26,27)
InChIKeyVVMHGWJKPOWGCN-UHFFFAOYSA-N
MW374.53 g/mol
LogP3.89
Rot. Bonds7

About 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid

2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (PubChem CID 74577053) has the molecular formula C22H34N2O3 and a molecular weight of 374.53 g/mol. Its IUPAC name is 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
PubChem CID74577053
Molecular FormulaC22H34N2O3
Molecular Weight374.53 g/mol
Exact Mass374.26
IUPAC Name2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
SMILESCN(CCC1CN(C(=O)CC(C)(C)C)CCC1CC(=O)O)c1ccccc1
InChIInChI=1S/C22H34N2O3/c1-22(2,3)15-20(25)24-13-11-17(14-21(26)27)18(16-24)10-12-23(4)19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3,(H,26,27)
InChIKeyVVMHGWJKPOWGCN-UHFFFAOYSA-N
XLogP3.89
TPSA60.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.53
LogP ≤ 53.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic 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

2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163136790
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 28960117
2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163021146
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[(3R,4S)-1-(3,3-dimethylbutanoyl)-3-[(1-methylbenzimidazol-2-yl)methyl]piperidin-4-yl]acetic acid
CID 125418260
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550
1-[(3S,4R)-3-amino-4-propylpyrrolidin-1-yl]-2-(N-methylanilino)ethanone
CID 133133321
2-[(3S,4S)-1-(morpholine-4-carbonyl)-3-[2-[N-(2-morpholin-4-ylethyl)anilino]ethyl]piperidin-4-yl]acetic acid
CID 163163254
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959591
1-[(3R,4R)-3-(aminomethyl)-4-phenylpyrrolidin-1-yl]-3,3-dimethylbutan-1-one
CID 120744952

Frequently Asked Questions

What is the IUPAC name of 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid (CID 74577053) is 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is CN(CCC1CN(C(=O)CC(C)(C)C)CCC1CC(=O)O)c1ccccc1.
What is the InChIKey of 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
The InChIKey is VVMHGWJKPOWGCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H34N2O3/c1-22(2,3)15-20(25)24-13-11-17(14-21(26)27)18(16-24)10-12-23(4)19-8-6-5-7-9-19/h5-9,17-18H,10-16H2,1-4H3,(H,26,27).
What are the key properties of 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid?
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid has a molecular weight of 374.53 g/mol, XLogP of 3.89, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74577053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).