methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate

C14H17ClN2O4 — CID 176558301

IUPACmethyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate
SMILESCNC(=O)N(CCC=O)c1cc(C(=O)OC)cc(C)c1Cl
InChIInChI=1S/C14H17ClN2O4/c1-9-7-10(13(19)21-3)8-11(12(9)15)17(5-4-6-18)14(20)16-2/h6-8H,4-5H2,1-3H3,(H,16,20)
InChIKeyRCLCVAUVJNYVEW-UHFFFAOYSA-N
MW312.75 g/mol
LogP2.17
Rot. Bonds5

About methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate

methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate (PubChem CID 176558301) has the molecular formula C14H17ClN2O4 and a molecular weight of 312.75 g/mol. Its IUPAC name is methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate
PubChem CID176558301
Molecular FormulaC14H17ClN2O4
Molecular Weight312.75 g/mol
Exact Mass312.09
IUPAC Namemethyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate
SMILESCNC(=O)N(CCC=O)c1cc(C(=O)OC)cc(C)c1Cl
InChIInChI=1S/C14H17ClN2O4/c1-9-7-10(13(19)21-3)8-11(12(9)15)17(5-4-6-18)14(20)16-2/h6-8H,4-5H2,1-3H3,(H,16,20)
InChIKeyRCLCVAUVJNYVEW-UHFFFAOYSA-N
XLogP2.17
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.75
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)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

ethane;methyl 4-chloro-3-methoxy-5-methylbenzoate
CID 145414016
methyl 4-formamido-3,5-dimethylbenzoate
CID 134546996
methyl 4-chloro-3-methyl-5-nitrosobenzoate
CID 131997613
2-hydroxyethyl 4-chloro-3,5-dimethylbenzoate
CID 177306970
methyl 3,5-bis(4-oxobutoxy)benzoate
CID 11209019
methyl 4-(4-methoxycarbonyl-2,6-dimethylphenyl)sulfanyl-3,5-dimethylbenzoate
CID 144994456
1-(4-chloro-3-methoxy-5-methylphenyl)-2-(methylamino)ethanone
CID 84791733
methyl 4-fluoro-3-formyl-5-methylbenzoate
CID 164893562
methyl 4-hydroxy-3-(2-hydroxy-5-methoxycarbonyl-3-methylphenyl)-5-methylbenzoate
CID 44552214
methyl 3-[methoxycarbonyl(methyl)amino]-4-methylbenzoate
CID 21182819
methyl 10-chloro-8-[(2-chloroacetyl)-(2-chloroethyl)amino]-1-methyl-5,5-dioxo-6H-benzo[b][1,5]benzoxathiepine-3-carboxylate
CID 131728447
methyl 4-[acetyl(butyl)amino]-3-methylbenzoate
CID 24820704

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate?
The IUPAC name of methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate (CID 176558301) is methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate is CNC(=O)N(CCC=O)c1cc(C(=O)OC)cc(C)c1Cl.
What is the InChIKey of methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate?
The InChIKey is RCLCVAUVJNYVEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN2O4/c1-9-7-10(13(19)21-3)8-11(12(9)15)17(5-4-6-18)14(20)16-2/h6-8H,4-5H2,1-3H3,(H,16,20).
What are the key properties of methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate?
methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate has a molecular weight of 312.75 g/mol, XLogP of 2.17, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-methyl-5-[methylcarbamoyl(3-oxopropyl)amino]benzoate is sourced from PubChem (CID 176558301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).