methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate

C17H22ClN3O4 — CID 108973530

IUPACmethyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)NCCN(C)C)CC2)c1
InChIInChI=1S/C17H22ClN3O4/c1-21(2)9-8-19-15(23)17(6-7-17)16(24)20-13-10-11(14(22)25-3)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyWSCHOAAMRIUOKV-UHFFFAOYSA-N
MW367.83 g/mol
LogP1.52
Rot. Bonds7

About methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate

methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate (PubChem CID 108973530) has the molecular formula C17H22ClN3O4 and a molecular weight of 367.83 g/mol. Its IUPAC name is methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
PubChem CID108973530
Molecular FormulaC17H22ClN3O4
Molecular Weight367.83 g/mol
Exact Mass367.13
IUPAC Namemethyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)NCCN(C)C)CC2)c1
InChIInChI=1S/C17H22ClN3O4/c1-21(2)9-8-19-15(23)17(6-7-17)16(24)20-13-10-11(14(22)25-3)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,20,24)
InChIKeyWSCHOAAMRIUOKV-UHFFFAOYSA-N
XLogP1.52
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.83
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 4-chloro-3-[2-(dimethylamino)ethylcarbamoylamino]benzoate
CID 108988233
methyl 4-chloro-3-[[3-[2-(dimethylamino)ethylamino]-2,2-dimethyl-3-oxopropanoyl]amino]benzoate
CID 108960305
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 109133766
methyl 4-chloro-3-[[1-[(2-fluorophenyl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108982323
methyl 4-chloro-3-[[1-[(5-methyl-1,2-oxazol-3-yl)carbamoyl]cyclopropanecarbonyl]amino]benzoate
CID 108983551
1-N'-(2,5-dimethoxyphenyl)-1-N-[2-(dimethylamino)ethyl]cyclopropane-1,1-dicarboxamide
CID 108973517
methyl 4-chloro-3-[[1-(piperidine-1-carbonyl)cyclopropanecarbonyl]amino]benzoate
CID 108972083
methyl 4-chloro-3-[[2-[3-(dimethylamino)propylamino]acetyl]amino]benzoate
CID 108995150
methyl 4-chloro-3-[(1-phenylcyclopentanecarbonyl)amino]benzoate
CID 100573422
1-N'-(3-chloro-2-methylphenyl)-1-N-[3-(dimethylamino)propyl]cyclopropane-1,1-dicarboxamide
CID 108973822
1-N-[2-(dimethylamino)ethyl]-1-N'-(4-methylphenyl)cyclopropane-1,1-dicarboxamide
CID 108973473
methyl 4-chloro-3-[[2-[2-(dimethylamino)ethylcarbamoyl]-4-pyridinyl]amino]benzoate
CID 109207218

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate (CID 108973530) is methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NC(=O)C2(C(=O)NCCN(C)C)CC2)c1.
What is the InChIKey of methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
The InChIKey is WSCHOAAMRIUOKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4/c1-21(2)9-8-19-15(23)17(6-7-17)16(24)20-13-10-11(14(22)25-3)4-5-12(13)18/h4-5,10H,6-9H2,1-3H3,(H,19,23)(H,20,24).
What are the key properties of methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate?
methyl 4-chloro-3-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate has a molecular weight of 367.83 g/mol, XLogP of 1.52, 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-[[1-[2-(dimethylamino)ethylcarbamoyl]cyclopropanecarbonyl]amino]benzoate is sourced from PubChem (CID 108973530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).