methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate

C19H22N2O3 — CID 109035468

IUPACmethyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H22N2O3/c1-13-4-7-17(12-14(13)2)21-18(22)10-11-20-16-8-5-15(6-9-16)19(23)24-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,22)
InChIKeyXAFZEQALBWNCHK-UHFFFAOYSA-N
MW326.40 g/mol
LogP3.53
Rot. Bonds6

About methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate

methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate (PubChem CID 109035468) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
PubChem CID109035468
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate
SMILESCOC(=O)c1ccc(NCCC(=O)Nc2ccc(C)c(C)c2)cc1
InChIInChI=1S/C19H22N2O3/c1-13-4-7-17(12-14(13)2)21-18(22)10-11-20-16-8-5-15(6-9-16)19(23)24-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,22)
InChIKeyXAFZEQALBWNCHK-UHFFFAOYSA-N
XLogP3.53
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 53.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[[3-(4-acetylanilino)-3-oxopropyl]amino]benzoate
CID 109040990
methyl 4-[[3-(4-ethylanilino)-3-oxopropyl]amino]benzoate
CID 109036302
3-(4-bromoanilino)-N-(3,4-dimethylphenyl)propanamide
CID 109035446
methyl 4-[3-(2,4,6-trimethylanilino)propanoylamino]benzoate
CID 109037051
methyl 4-[2-(3,4-dimethylanilino)-2-oxoethoxy]benzoate
CID 7128255
N-(3,4-dimethylphenyl)-3-(4-ethoxyanilino)propanamide
CID 109035452
methyl 4-[3-(3-chloro-4-methoxyanilino)propanoylamino]benzoate
CID 109039039
N-(3-chloro-4-methoxyphenyl)-3-(3,4-dimethylanilino)propanamide
CID 109035530
methyl 4-[[3-[4-(diethylamino)-2-methylanilino]-3-oxopropyl]amino]benzoate
CID 109041546
methyl 4-[3-[(5-methyl-1,2-oxazol-3-yl)amino]propanoylamino]benzoate
CID 109041512
methyl 3-[3-(3-chloro-4-methylanilino)propanoylamino]benzoate
CID 109038691
methyl 4-[3-(4-pyrrolidin-1-ylanilino)propanoylamino]benzoate
CID 109041473

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate?
The IUPAC name of methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate (CID 109035468) is methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate?
The canonical SMILES for methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate is COC(=O)c1ccc(NCCC(=O)Nc2ccc(C)c(C)c2)cc1.
What is the InChIKey of methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate?
The InChIKey is XAFZEQALBWNCHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-13-4-7-17(12-14(13)2)21-18(22)10-11-20-16-8-5-15(6-9-16)19(23)24-3/h4-9,12,20H,10-11H2,1-3H3,(H,21,22).
What are the key properties of methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate?
methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate has a molecular weight of 326.40 g/mol, XLogP of 3.53, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[3-(3,4-dimethylanilino)-3-oxopropyl]amino]benzoate is sourced from PubChem (CID 109035468), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).