2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid

C21H32N2O4 — CID 163063461

IUPAC2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@@H]1CN(C(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H32N2O4/c1-4-22(5-2)12-10-18-15-23(13-11-17(18)14-20(24)25)21(26)16-6-8-19(27-3)9-7-16/h6-9,17-18H,4-5,10-15H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyHBHIGLWXGOODQS-ZWKOTPCHSA-N
MW376.50 g/mol
LogP2.98
Rot. Bonds9

About 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid

2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid (PubChem CID 163063461) has the molecular formula C21H32N2O4 and a molecular weight of 376.50 g/mol. Its IUPAC name is 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
PubChem CID163063461
Molecular FormulaC21H32N2O4
Molecular Weight376.50 g/mol
Exact Mass376.24
IUPAC Name2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@@H]1CN(C(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C21H32N2O4/c1-4-22(5-2)12-10-18-15-23(13-11-17(18)14-20(24)25)21(26)16-6-8-19(27-3)9-7-16/h6-9,17-18H,4-5,10-15H2,1-3H3,(H,24,25)/t17-,18+/m0/s1
InChIKeyHBHIGLWXGOODQS-ZWKOTPCHSA-N
XLogP2.98
TPSA70.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.50
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[1-(4-methoxybenzoyl)-3-(2-piperidin-1-ylethyl)piperidin-4-yl]acetic acid
CID 74576810
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
CID 28959550
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[(3R,4S)-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 28959591
2-[3-(1H-benzimidazol-2-ylmethyl)-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 162799605
(3S)-1-[4-[2-(diethylamino)ethoxy]benzoyl]pyrrolidine-3-carboxylic acid
CID 124610415
2-[(3S,4S)-1-[2-(4-methoxyphenyl)acetyl]-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 163021146
2-[(3R,4S)-1-benzoyl-3-ethylpiperidin-4-yl]-N-[(4-methoxyphenyl)methyl]acetamide
CID 11912039
3,9-diazabicyclo[4.2.1]nonan-3-yl-[4-[2-(diethylamino)ethoxy]phenyl]methanone
CID 119638759
2-[(3R,4S)-3-[2-(4-acetylpiperazin-1-yl)ethyl]-1-[4-(trifluoromethyl)benzoyl]piperidin-4-yl]acetic acid
CID 25313142
1-(4-methoxybenzoyl)-N,N-dipropylpiperidine-4-carboxamide
CID 113005887
2-[1-[2-(4-methoxyphenyl)acetyl]-3-[2-[methyl(2-pyridin-2-ylethyl)amino]ethyl]piperidin-4-yl]acetic acid
CID 74418925

Frequently Asked Questions

What is the IUPAC name of 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid (CID 163063461) is 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid is CCN(CC)CC[C@@H]1CN(C(=O)c2ccc(OC)cc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
The InChIKey is HBHIGLWXGOODQS-ZWKOTPCHSA-N. The full InChI is InChI=1S/C21H32N2O4/c1-4-22(5-2)12-10-18-15-23(13-11-17(18)14-20(24)25)21(26)16-6-8-19(27-3)9-7-16/h6-9,17-18H,4-5,10-15H2,1-3H3,(H,24,25)/t17-,18+/m0/s1.
What are the key properties of 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid?
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid has a molecular weight of 376.50 g/mol, XLogP of 2.98, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 163063461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).