1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

C16H21Cl2N3O4 — CID 119908495

IUPAC1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCCC1C(=O)O.Cl
InChIInChI=1S/C16H20ClN3O4.ClH/c1-10-11(17)4-2-5-12(10)19-14(21)8-18-15(22)9-20-7-3-6-13(20)16(23)24;/h2,4-5,13H,3,6-9H2,1H3,(H,18,22)(H,19,21)(H,23,24);1H
InChIKeyDNZOVBTVVWDSLT-UHFFFAOYSA-N
MW390.27 g/mol
LogP1.67
Rot. Bonds6

About 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride

1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (PubChem CID 119908495) has the molecular formula C16H21Cl2N3O4 and a molecular weight of 390.27 g/mol. Its IUPAC name is 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.

Molecular Properties

Compound Name1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
PubChem CID119908495
Molecular FormulaC16H21Cl2N3O4
Molecular Weight390.27 g/mol
Exact Mass389.09
IUPAC Name1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
SMILESCc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCCC1C(=O)O.Cl
InChIInChI=1S/C16H20ClN3O4.ClH/c1-10-11(17)4-2-5-12(10)19-14(21)8-18-15(22)9-20-7-3-6-13(20)16(23)24;/h2,4-5,13H,3,6-9H2,1H3,(H,18,22)(H,19,21)(H,23,24);1H
InChIKeyDNZOVBTVVWDSLT-UHFFFAOYSA-N
XLogP1.67
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.27
LogP ≤ 51.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride with MolForge

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Related Compounds

1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]-N-(3,5-dichlorophenyl)pyrrolidine-2-carboxamide
CID 46406070
1-[2-(2,3-dimethylanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441823
N-(3-chloro-2-methylphenyl)-2-[[2-(2-thiophen-2-ylpyrrolidin-1-yl)acetyl]amino]acetamide
CID 18197577
N-(3-chloro-2-methylphenyl)-2-[2-(methylaminomethyl)pyrrolidin-1-yl]acetamide;hydrochloride
CID 119928402
2-(2,3,4,4a,5,6,7,7a-octahydropyrrolo[3,4-b]pyridin-1-yl)-N-(3-chloro-2-methylphenyl)acetamide
CID 102681522
(2R)-1-[3-(3-chloro-2-methylanilino)-3-oxopropyl]pyrrolidine-2-carboxamide
CID 91836434
(2S)-1-[2-[2-chloro-6-(trifluoromethyl)anilino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 119910617
1-[2-(2,5-dichloroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441795
(2S)-1-[2-(2-fluoroanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 119910659
1-[2-(2-methoxyanilino)-2-oxoethyl]pyrrolidine-2-carboxylic acid
CID 43441726
(2R)-1-[2-(benzylamino)-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride
CID 75482539
(3S)-3-N-[2-(3-chloro-2-methylanilino)-2-oxoethyl]piperidine-1,3-dicarboxamide
CID 51924999

Frequently Asked Questions

What is the IUPAC name of 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The IUPAC name of 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride (CID 119908495) is 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride.
What is the SMILES notation for 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The canonical SMILES for 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is Cc1c(Cl)cccc1NC(=O)CNC(=O)CN1CCCC1C(=O)O.Cl.
What is the InChIKey of 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
The InChIKey is DNZOVBTVVWDSLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O4.ClH/c1-10-11(17)4-2-5-12(10)19-14(21)8-18-15(22)9-20-7-3-6-13(20)16(23)24;/h2,4-5,13H,3,6-9H2,1H3,(H,18,22)(H,19,21)(H,23,24);1H.
What are the key properties of 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride?
1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride has a molecular weight of 390.27 g/mol, XLogP of 1.67, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[[2-(3-chloro-2-methylanilino)-2-oxoethyl]amino]-2-oxoethyl]pyrrolidine-2-carboxylic acid;hydrochloride is sourced from PubChem (CID 119908495), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).