2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid

C19H27N3O3 — CID 136558089

IUPAC2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2CCN(C(C(=O)O)C3CC3)CC2)c1C
InChIInChI=1S/C19H27N3O3/c1-13-4-3-5-16(14(13)2)20-17(23)12-21-8-10-22(11-9-21)18(19(24)25)15-6-7-15/h3-5,15,18H,6-12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyUGPXEOUPWPBMHN-UHFFFAOYSA-N
MW345.44 g/mol
LogP1.72
Rot. Bonds6

About 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid

2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid (PubChem CID 136558089) has the molecular formula C19H27N3O3 and a molecular weight of 345.44 g/mol. Its IUPAC name is 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
PubChem CID136558089
Molecular FormulaC19H27N3O3
Molecular Weight345.44 g/mol
Exact Mass345.21
IUPAC Name2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid
SMILESCc1cccc(NC(=O)CN2CCN(C(C(=O)O)C3CC3)CC2)c1C
InChIInChI=1S/C19H27N3O3/c1-13-4-3-5-16(14(13)2)20-17(23)12-21-8-10-22(11-9-21)18(19(24)25)15-6-7-15/h3-5,15,18H,6-12H2,1-2H3,(H,20,23)(H,24,25)
InChIKeyUGPXEOUPWPBMHN-UHFFFAOYSA-N
XLogP1.72
TPSA72.88 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.44
LogP ≤ 51.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]propanamide
CID 8711915
N-(2,3-dimethylphenyl)-2-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]acetamide
CID 134038789
(2S)-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N,N-dimethylpropanamide
CID 8694603
N-(2,3-dimethylphenyl)-2-[4-(1-hydroxybutan-2-yl)piperazin-1-yl]acetamide
CID 111489813
N-(2,3-dimethylphenyl)-2-[4-(methylamino)piperidin-1-yl]acetamide;hydrochloride
CID 119923569
N-(2,3-dimethylphenyl)-2-(3-fluoropyrrolidin-1-yl)acetamide
CID 171327633
(2S)-N-cyclohexyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]-N-methylpropanamide
CID 30620685
N-(2,3-dimethylphenyl)-2-[(3R)-3-hydroxypyrrolidin-1-yl]acetamide
CID 78963336
N-(2,3-dimethylphenyl)-2-morpholin-4-ylacetamide
CID 755358
N-(2,3-dimethylphenyl)-2-[4-(methylcarbamothioyl)piperazin-1-yl]acetamide
CID 9215169
N-(2,3-dimethylphenyl)-2-[4-[(2S)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]-1-oxopropan-2-yl]piperazin-1-yl]acetamide
CID 9435295
N-(2,3-dimethylphenyl)-2-[4-(2,2,2-trifluoroethyl)piperazin-1-yl]acetamide
CID 17407836

Frequently Asked Questions

What is the IUPAC name of 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid (CID 136558089) is 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid is Cc1cccc(NC(=O)CN2CCN(C(C(=O)O)C3CC3)CC2)c1C.
What is the InChIKey of 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
The InChIKey is UGPXEOUPWPBMHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O3/c1-13-4-3-5-16(14(13)2)20-17(23)12-21-8-10-22(11-9-21)18(19(24)25)15-6-7-15/h3-5,15,18H,6-12H2,1-2H3,(H,20,23)(H,24,25).
What are the key properties of 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid?
2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid has a molecular weight of 345.44 g/mol, XLogP of 1.72, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[4-[2-(2,3-dimethylanilino)-2-oxoethyl]piperazin-1-yl]acetic acid is sourced from PubChem (CID 136558089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).