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

C20H31N3O3 — CID 28959550

IUPAC2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C20H31N3O3/c1-3-22(4-2)12-10-17-15-23(13-11-16(17)14-19(24)25)20(26)21-18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyUGALTACFVFECSW-IRXDYDNUSA-N
MW361.49 g/mol
LogP3.36
Rot. Bonds8

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

2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (PubChem CID 28959550) has the molecular formula C20H31N3O3 and a molecular weight of 361.49 g/mol. Its IUPAC name is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.

Molecular Properties

Compound Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
PubChem CID28959550
Molecular FormulaC20H31N3O3
Molecular Weight361.49 g/mol
Exact Mass361.24
IUPAC Name2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid
SMILESCCN(CC)CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O
InChIInChI=1S/C20H31N3O3/c1-3-22(4-2)12-10-17-15-23(13-11-16(17)14-19(24)25)20(26)21-18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1
InChIKeyUGALTACFVFECSW-IRXDYDNUSA-N
XLogP3.36
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.49
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-[2-[(3R,4S)-4-(carboxymethyl)-1-(phenylcarbamoyl)piperidin-3-yl]ethyl]piperidine-4-carboxylic acid
CID 28959506
3-ethyl-4-hydroxy-N-phenylpiperidine-1-carboxamide
CID 114510061
2-[(3S,4S)-3-[2-(diethylamino)ethyl]-1-(4-methoxybenzoyl)piperidin-4-yl]acetic acid
CID 163063461
2-[1-acetyl-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74419182
2-[1-benzoyl-3-[2-[2-(dimethylamino)ethyl-methylamino]ethyl]piperidin-4-yl]acetic acid
CID 74576720
2-[(3R,4S)-1-(cyclohexanecarbonyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 28960117
3-(diethylamino)-N-phenylazetidine-1-carboxamide
CID 23140628
2-[1-(3,3-dimethylbutanoyl)-3-[2-(N-methylanilino)ethyl]piperidin-4-yl]acetic acid
CID 74577053
2-[(3S,4S)-3-[2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]-1-[[4-(trifluoromethyl)phenyl]carbamoyl]piperidin-4-yl]acetic acid
CID 162813269
2-[3-[2-(N-methylanilino)ethyl]-1-(2-phenoxyacetyl)piperidin-4-yl]acetic acid
CID 74577054
(3R)-3-amino-N-phenylpyrrolidine-1-carboxamide
CID 94340040
[2-(diethylamino)-2-oxoethyl] 1-(phenylcarbamoyl)piperidine-4-carboxylate
CID 7836533

Frequently Asked Questions

What is the IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The IUPAC name of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid (CID 28959550) is 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid.
What is the SMILES notation for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The canonical SMILES for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is CCN(CC)CC[C@H]1CN(C(=O)Nc2ccccc2)CC[C@H]1CC(=O)O.
What is the InChIKey of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
The InChIKey is UGALTACFVFECSW-IRXDYDNUSA-N. The full InChI is InChI=1S/C20H31N3O3/c1-3-22(4-2)12-10-17-15-23(13-11-16(17)14-19(24)25)20(26)21-18-8-6-5-7-9-18/h5-9,16-17H,3-4,10-15H2,1-2H3,(H,21,26)(H,24,25)/t16-,17-/m0/s1.
What are the key properties of 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid?
2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid has a molecular weight of 361.49 g/mol, XLogP of 3.36, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3R,4S)-3-[2-(diethylamino)ethyl]-1-(phenylcarbamoyl)piperidin-4-yl]acetic acid is sourced from PubChem (CID 28959550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).