[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

C19H19Cl2N3O4 — CID 42971702

IUPAC[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O4/c1-11-8-14(21)6-7-15(11)23-17(25)10-28-18(26)9-16(24-19(22)27)12-2-4-13(20)5-3-12/h2-8,16H,9-10H2,1H3,(H,23,25)(H3,22,24,27)
InChIKeyQGMCQJMWEIAFBI-UHFFFAOYSA-N
MW424.28 g/mol
LogP3.58
Rot. Bonds7

About [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate

[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (PubChem CID 42971702) has the molecular formula C19H19Cl2N3O4 and a molecular weight of 424.28 g/mol. Its IUPAC name is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.

Molecular Properties

Compound Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
PubChem CID42971702
Molecular FormulaC19H19Cl2N3O4
Molecular Weight424.28 g/mol
Exact Mass423.08
IUPAC Name[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
SMILESCc1cc(Cl)ccc1NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1
InChIInChI=1S/C19H19Cl2N3O4/c1-11-8-14(21)6-7-15(11)23-17(25)10-28-18(26)9-16(24-19(22)27)12-2-4-13(20)5-3-12/h2-8,16H,9-10H2,1H3,(H,23,25)(H3,22,24,27)
InChIKeyQGMCQJMWEIAFBI-UHFFFAOYSA-N
XLogP3.58
TPSA110.52 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.28
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(tert-butylamino)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607324
[2-(2,3-dihydro-1H-inden-5-ylamino)-2-oxoethyl] (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2111093
propyl 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 43020953
[2-(2,4-dimethylphenyl)-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608051
(2-methylphenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608661
(2,4-dichlorophenyl)methyl (3R)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608766
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 2124112
[2-oxo-2-(propylcarbamoylamino)ethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 7838517
[2-[(3-cyanothiophen-2-yl)amino]-2-oxoethyl] (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8607218
(3R)-N-(4-chloro-2-methylphenyl)-3-(4-chlorophenyl)-3-(methanesulfonamido)propanamide
CID 100783730
(4-chlorophenyl)methyl (3S)-3-(carbamoylamino)-3-(4-chlorophenyl)propanoate
CID 8608684
3-(carbamoylamino)-3-(4-chlorophenyl)-N-(3,5-dimethylphenyl)propanamide
CID 4792198

Frequently Asked Questions

What is the IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The IUPAC name of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate (CID 42971702) is [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate.
What is the SMILES notation for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The canonical SMILES for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is Cc1cc(Cl)ccc1NC(=O)COC(=O)CC(NC(N)=O)c1ccc(Cl)cc1.
What is the InChIKey of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
The InChIKey is QGMCQJMWEIAFBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19Cl2N3O4/c1-11-8-14(21)6-7-15(11)23-17(25)10-28-18(26)9-16(24-19(22)27)12-2-4-13(20)5-3-12/h2-8,16H,9-10H2,1H3,(H,23,25)(H3,22,24,27).
What are the key properties of [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate?
[2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate has a molecular weight of 424.28 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-chloro-2-methylanilino)-2-oxoethyl] 3-(carbamoylamino)-3-(4-chlorophenyl)propanoate is sourced from PubChem (CID 42971702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).