methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate

C19H21ClN2O3 — CID 109033256

IUPACmethyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)NCCc2cccc(Cl)c2)c1
InChIInChI=1S/C19H21ClN2O3/c1-25-19(24)15-5-3-7-17(13-15)21-11-9-18(23)22-10-8-14-4-2-6-16(20)12-14/h2-7,12-13,21H,8-11H2,1H3,(H,22,23)
InChIKeyLHZWNTDJZSXDDC-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.29
Rot. Bonds8

About methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate

methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate (PubChem CID 109033256) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate
PubChem CID109033256
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1cccc(NCCC(=O)NCCc2cccc(Cl)c2)c1
InChIInChI=1S/C19H21ClN2O3/c1-25-19(24)15-5-3-7-17(13-15)21-11-9-18(23)22-10-8-14-4-2-6-16(20)12-14/h2-7,12-13,21H,8-11H2,1H3,(H,22,23)
InChIKeyLHZWNTDJZSXDDC-UHFFFAOYSA-N
XLogP3.29
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-(3-acetylanilino)-N-[2-(3-chlorophenyl)ethyl]propanamide
CID 109033251
N-[2-(3-chlorophenyl)ethyl]-3-(3,4-dimethoxyanilino)propanamide
CID 109033247
N-[2-(3-chlorophenyl)ethyl]-3-(3,5-dimethylanilino)propanamide
CID 109033211
N-[2-(3-chlorophenyl)ethyl]-3-(4-ethoxyanilino)propanamide
CID 109033241
N,N'-bis[2-(3-chlorophenyl)ethyl]butanediamide
CID 2166305
methyl 4-[2-(3-chlorophenyl)ethylamino]-4-oxobutanoate
CID 94696577
methyl 3-[[2-(3-chlorophenyl)acetyl]amino]benzoate
CID 62505130
3-(3-acetylanilino)-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 109027780
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-dimethoxyanilino)propanamide
CID 109033246
methyl N-[2-[2-(3-chlorophenyl)ethylamino]-2-oxoethyl]carbamate
CID 112995851
3-(3,4-dichloroanilino)-N-[2-(3-methoxyphenyl)ethyl]propanamide
CID 109025597
N-[2-(3-chlorophenyl)ethyl]-3-(2,4-difluoroanilino)propanamide
CID 109033275

Frequently Asked Questions

What is the IUPAC name of methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate (CID 109033256) is methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate is COC(=O)c1cccc(NCCC(=O)NCCc2cccc(Cl)c2)c1.
What is the InChIKey of methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate?
The InChIKey is LHZWNTDJZSXDDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-25-19(24)15-5-3-7-17(13-15)21-11-9-18(23)22-10-8-14-4-2-6-16(20)12-14/h2-7,12-13,21H,8-11H2,1H3,(H,22,23).
What are the key properties of methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate?
methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate has a molecular weight of 360.84 g/mol, XLogP of 3.29, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[[3-[2-(3-chlorophenyl)ethylamino]-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109033256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).