2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid

C21H33N3O3 — CID 74576720

IUPAC2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CCC1CN(C(=O)c2ccccc2)CCC1CC(=O)O
InChIInChI=1S/C21H33N3O3/c1-22(2)13-14-23(3)11-9-19-16-24(12-10-18(19)15-20(25)26)21(27)17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,25,26)
InChIKeyVJWMPGDTTOSZMW-UHFFFAOYSA-N
MW375.51 g/mol
LogP2.12
Rot. Bonds9

About 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid

2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid (PubChem CID 74576720) has the molecular formula C21H33N3O3 and a molecular weight of 375.51 g/mol. Its IUPAC name is 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
PubChem CID74576720
Molecular FormulaC21H33N3O3
Molecular Weight375.51 g/mol
Exact Mass375.25
IUPAC Name2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
SMILESCN(C)CCN(C)CCC1CN(C(=O)c2ccccc2)CCC1CC(=O)O
InChIInChI=1S/C21H33N3O3/c1-22(2)13-14-23(3)11-9-19-16-24(12-10-18(19)15-20(25)26)21(27)17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,25,26)
InChIKeyVJWMPGDTTOSZMW-UHFFFAOYSA-N
XLogP2.12
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.51
LogP ≤ 52.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959591
2-[1-(cyclohexanecarbonyl)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576718
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 163063461
2-[(3S,4S)-1-(cyclobutanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163136790
2-[1-(cyclobutanecarbonyl)-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
CID 74418927
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74577053
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 28960117
2-[(3S,4S)-3-ethyl-1-(pyridine-3-carbonyl)piperidin-4-yl]acetic acid
CID 162812465
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550
2-(1-benzoyl-3-ethylpiperidin-4-yl)-1-(4-hydroxypiperidin-1-yl)ethanone
CID 73148945
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054

Frequently Asked Questions

What is the IUPAC name of 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The IUPAC name of 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid (CID 74576720) is 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid is CN(C)CCN(C)CCC1CN(C(=O)c2ccccc2)CCC1CC(=O)O.
What is the InChIKey of 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
The InChIKey is VJWMPGDTTOSZMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O3/c1-22(2)13-14-23(3)11-9-19-16-24(12-10-18(19)15-20(25)26)21(27)17-7-5-4-6-8-17/h4-8,18-19H,9-16H2,1-3H3,(H,25,26).
What are the key properties of 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid?
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid has a molecular weight of 375.51 g/mol, XLogP of 2.12, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid is sourced from PubChem (CID 74576720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).