methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate

C19H21ClN2O3 — CID 109020176

IUPACmethyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C19H21ClN2O3/c1-13(14-6-4-3-5-7-14)22-18(23)10-11-21-17-12-15(19(24)25-2)8-9-16(17)20/h3-9,12-13,21H,10-11H2,1-2H3,(H,22,23)
InChIKeyIXQQIGDTRFYCBZ-UHFFFAOYSA-N
MW360.84 g/mol
LogP3.81
Rot. Bonds7

About methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate

methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate (PubChem CID 109020176) has the molecular formula C19H21ClN2O3 and a molecular weight of 360.84 g/mol. Its IUPAC name is methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate
PubChem CID109020176
Molecular FormulaC19H21ClN2O3
Molecular Weight360.84 g/mol
Exact Mass360.12
IUPAC Namemethyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate
SMILESCOC(=O)c1ccc(Cl)c(NCCC(=O)NC(C)c2ccccc2)c1
InChIInChI=1S/C19H21ClN2O3/c1-13(14-6-4-3-5-7-14)22-18(23)10-11-21-17-12-15(19(24)25-2)8-9-16(17)20/h3-9,12-13,21H,10-11H2,1-2H3,(H,22,23)
InChIKeyIXQQIGDTRFYCBZ-UHFFFAOYSA-N
XLogP3.81
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.84
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate with MolForge

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Related Compounds

methyl 4-chloro-3-[[(1S)-1-phenylethyl]carbamothioylamino]benzoate
CID 100583476
methyl 3-[[3-[benzyl(propan-2-yl)amino]-3-oxopropyl]amino]-4-chlorobenzoate
CID 109031738
3-(5-chloro-2-methylanilino)-N-(1-phenylethyl)propanamide
CID 109020148
methyl 4-chloro-3-[3-(2-fluoroanilino)propanoylamino]benzoate
CID 109037585
methyl 4-chloro-3-[[3-(3-chloroanilino)-3-oxopropyl]amino]benzoate
CID 109037981
methyl 4-chloro-3-[3-(2-ethylanilino)propanoylamino]benzoate
CID 109036221
methyl 4-chloro-3-[[3-(3-methoxypropylamino)-3-oxopropyl]amino]benzoate
CID 109015451
methyl 4-chloro-3-[[3-[2-(2-methoxyphenyl)ethylamino]-3-oxopropyl]amino]benzoate
CID 109025317
N-(1-phenylethyl)-3-(2-propan-2-ylanilino)propanamide
CID 109020135
methyl 4-chloro-3-[(2-phenylacetyl)amino]benzoate
CID 956278
methyl 3-[(2-benzamidoacetyl)amino]-4-chlorobenzoate
CID 110666935
methyl 3-[(2-anilinoacetyl)amino]-4-chlorobenzoate
CID 109007110

Frequently Asked Questions

What is the IUPAC name of methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate?
The IUPAC name of methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate (CID 109020176) is methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate.
What is the SMILES notation for methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate?
The canonical SMILES for methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate is COC(=O)c1ccc(Cl)c(NCCC(=O)NC(C)c2ccccc2)c1.
What is the InChIKey of methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate?
The InChIKey is IXQQIGDTRFYCBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3/c1-13(14-6-4-3-5-7-14)22-18(23)10-11-21-17-12-15(19(24)25-2)8-9-16(17)20/h3-9,12-13,21H,10-11H2,1-2H3,(H,22,23).
What are the key properties of methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate?
methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate has a molecular weight of 360.84 g/mol, XLogP of 3.81, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-chloro-3-[[3-oxo-3-(1-phenylethylamino)propyl]amino]benzoate is sourced from PubChem (CID 109020176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).