2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate

C30H32Cl3N3O4 — CID 68534952

IUPAC2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate
SMILESCCN(CC)CCOC(=O)[C@H](C)N(C(=O)c1c(C)cc(NC(=O)c2c(Cl)cccc2Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C30H32Cl3N3O4/c1-5-35(6-2)15-16-40-30(39)20(4)36(22-11-8-7-9-12-22)29(38)26-19(3)17-21(18-25(26)33)34-28(37)27-23(31)13-10-14-24(27)32/h7-14,17-18,20H,5-6,15-16H2,1-4H3,(H,34,37)/t20-/m0/s1
InChIKeyKPTGPIOOUAJGOB-FQEVSTJZSA-N
MW604.96 g/mol
LogP7.13
Rot. Bonds11

About 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate

2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate (PubChem CID 68534952) has the molecular formula C30H32Cl3N3O4 and a molecular weight of 604.96 g/mol. Its IUPAC name is 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate.

Molecular Properties

Compound Name2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate
PubChem CID68534952
Molecular FormulaC30H32Cl3N3O4
Molecular Weight604.96 g/mol
Exact Mass603.15
IUPAC Name2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate
SMILESCCN(CC)CCOC(=O)[C@H](C)N(C(=O)c1c(C)cc(NC(=O)c2c(Cl)cccc2Cl)cc1Cl)c1ccccc1
InChIInChI=1S/C30H32Cl3N3O4/c1-5-35(6-2)15-16-40-30(39)20(4)36(22-11-8-7-9-12-22)29(38)26-19(3)17-21(18-25(26)33)34-28(37)27-23(31)13-10-14-24(27)32/h7-14,17-18,20H,5-6,15-16H2,1-4H3,(H,34,37)/t20-/m0/s1
InChIKeyKPTGPIOOUAJGOB-FQEVSTJZSA-N
XLogP7.13
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500604.96
LogP ≤ 57.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

2-(diethylamino)ethyl (2S)-2-(N-benzoyl-4-ethoxyanilino)propanoate
CID 6100743
2-(diethylamino)ethyl 2,2-diphenylacetate;hydron;chloride
CID 657315
bis[2-(diethylamino)ethyl] 2,3-diphenylbutanedioate
CID 3060795
2-chloro-N-[4-[2-(diethylamino)ethylcarbamoyl]phenyl]benzamide
CID 12500967
2-(diethylamino)ethyl 2-chloro-4-(thiophene-2-carbonylamino)benzoate
CID 56694659
2-(diethylamino)ethyl N-(3,5-dichlorophenyl)carbamate
CID 30031
N-(4-bromo-3-methylphenyl)-2,6-dichlorobenzamide
CID 3367172
ethyl 2-(2-chlorophenyl)-2-[2-(diethylamino)ethylamino]acetate
CID 60994243
2,6-dichloro-N-[3-[ethyl(naphthalen-1-yl)carbamoyl]phenyl]benzamide
CID 91500272
2,6-dichloro-N-(3,5-dimethoxyphenyl)benzamide
CID 891393
3-chloro-N-[2-(diethylamino)ethyl]-2-hydroxybenzamide
CID 21331733
propyl 2-[(2-chloro-6-methylbenzoyl)amino]-3-[4-[(2,6-dichlorobenzoyl)amino]phenyl]propanoate
CID 20653616

Frequently Asked Questions

What is the IUPAC name of 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate?
The IUPAC name of 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate (CID 68534952) is 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate.
What is the SMILES notation for 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate?
The canonical SMILES for 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate is CCN(CC)CCOC(=O)[C@H](C)N(C(=O)c1c(C)cc(NC(=O)c2c(Cl)cccc2Cl)cc1Cl)c1ccccc1.
What is the InChIKey of 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate?
The InChIKey is KPTGPIOOUAJGOB-FQEVSTJZSA-N. The full InChI is InChI=1S/C30H32Cl3N3O4/c1-5-35(6-2)15-16-40-30(39)20(4)36(22-11-8-7-9-12-22)29(38)26-19(3)17-21(18-25(26)33)34-28(37)27-23(31)13-10-14-24(27)32/h7-14,17-18,20H,5-6,15-16H2,1-4H3,(H,34,37)/t20-/m0/s1.
What are the key properties of 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate?
2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate has a molecular weight of 604.96 g/mol, XLogP of 7.13, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(diethylamino)ethyl (2S)-2-(N-[2-chloro-4-[(2,6-dichlorobenzoyl)amino]-6-methylbenzoyl]anilino)propanoate is sourced from PubChem (CID 68534952), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).