methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

C17H24ClN3O4 — CID 108960305

IUPACmethyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(C)(C)C(=O)NCCN(C)C)c1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,15(23)19-8-9-21(3)4)16(24)20-13-10-11(14(22)25-5)6-7-12(13)18/h6-7,10H,8-9H2,1-5H3,(H,19,23)(H,20,24)
InChIKeyYACKGKCDNYXMGG-UHFFFAOYSA-N
MW369.85 g/mol
LogP1.77
Rot. Bonds7

About methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate

methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (PubChem CID 108960305) has the molecular formula C17H24ClN3O4 and a molecular weight of 369.85 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
PubChem CID108960305
Molecular FormulaC17H24ClN3O4
Molecular Weight369.85 g/mol
Exact Mass369.15
IUPAC Namemethyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C(C)(C)C(=O)NCCN(C)C)c1
InChIInChI=1S/C17H24ClN3O4/c1-17(2,15(23)19-8-9-21(3)4)16(24)20-13-10-11(14(22)25-5)6-7-12(13)18/h6-7,10H,8-9H2,1-5H3,(H,19,23)(H,20,24)
InChIKeyYACKGKCDNYXMGG-UHFFFAOYSA-N
XLogP1.77
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.85
LogP ≤ 51.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-(2,5-dichlorophenyl)-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960336
methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108973530
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109133766
N-(3-chloro-2-methylphenyl)-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960274
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207218
N-[2-(dimethylamino)ethyl]-N'-(3,5-dimethylphenyl)-2,2-dimethylpropanediamide
CID 108960255
N-(3,4-dimethoxyphenyl)-N'-[2-(dimethylamino)ethyl]-2,2-dimethylpropanediamide
CID 108960294
methyl 3-[[butyl(methyl)carbamoyl]amino]-4-chlorobenzoate
CID 108990819
methyl 3-[3-[(4-tert-butylbenzoyl)amino]propanoylamino]-4-chlorobenzoate
CID 18281701
methyl 3-[acetyl-[2-(2,2-dimethylpropanoylamino)ethyl]amino]-4-chlorobenzoate
CID 113062092

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate (CID 108960305) is methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C(C)(C)C(=O)NCCN(C)C)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
The InChIKey is YACKGKCDNYXMGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24ClN3O4/c1-17(2,15(23)19-8-9-21(3)4)16(24)20-13-10-11(14(22)25-5)6-7-12(13)18/h6-7,10H,8-9H2,1-5H3,(H,19,23)(H,20,24).
What are the key properties of methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate?
methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate has a molecular weight of 369.85 g/mol, XLogP of 1.77, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate is sourced from PubChem (CID 108960305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).