methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate

C19H22N2O3 — CID 27746721

IUPACmethyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C19H22N2O3/c1-21(17-7-4-3-5-8-17)14-6-13-20-18(22)15-9-11-16(12-10-15)19(23)24-2/h3-5,7-12H,6,13-14H2,1-2H3,(H,20,22)
InChIKeyTWXLXCVIMYFCRH-UHFFFAOYSA-N
MW326.40 g/mol
LogP2.73
Rot. Bonds7

About methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate

methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate (PubChem CID 27746721) has the molecular formula C19H22N2O3 and a molecular weight of 326.40 g/mol. Its IUPAC name is methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
PubChem CID27746721
Molecular FormulaC19H22N2O3
Molecular Weight326.40 g/mol
Exact Mass326.16
IUPAC Namemethyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCCN(C)c2ccccc2)cc1
InChIInChI=1S/C19H22N2O3/c1-21(17-7-4-3-5-8-17)14-6-13-20-18(22)15-9-11-16(12-10-15)19(23)24-2/h3-5,7-12H,6,13-14H2,1-2H3,(H,20,22)
InChIKeyTWXLXCVIMYFCRH-UHFFFAOYSA-N
XLogP2.73
TPSA58.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[3-(N-methylanilino)propyl]benzamide
CID 18110891
4-methyl-N-[3-(N-methylanilino)propyl]benzamide
CID 27746793
4-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802898
1-N,4-N-bis[2-(N-methylanilino)ethyl]benzene-1,4-dicarboxamide
CID 35617422
4-(difluoromethoxy)-N-[3-(N-methylanilino)propyl]benzamide
CID 27746715
3-ethoxy-4-methoxy-N-[3-(N-methylanilino)propyl]benzamide
CID 37315779
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
3-bromo-N-[3-(N-methylanilino)propyl]benzamide
CID 8802899
N-[3-(N-methylanilino)propyl]-4-(piperidin-1-ylmethyl)benzamide
CID 17422605
methyl 4-[[4-[3-(dimethylamino)propylcarbamoyl]benzoyl]amino]benzoate
CID 109046051
methyl 4-[[[[[2-(dimethylamino)-2-oxoethyl]amino]-[3-(N-methylanilino)propylamino]methylidene]amino]methyl]benzoate;hydroiodide
CID 111162340
N-[3-[3-benzamidopropyl(methyl)amino]propyl]benzamide
CID 67474503

Frequently Asked Questions

What is the IUPAC name of methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate?
The IUPAC name of methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate (CID 27746721) is methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate.
What is the SMILES notation for methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate?
The canonical SMILES for methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate is COC(=O)c1ccc(C(=O)NCCCN(C)c2ccccc2)cc1.
What is the InChIKey of methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate?
The InChIKey is TWXLXCVIMYFCRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3/c1-21(17-7-4-3-5-8-17)14-6-13-20-18(22)15-9-11-16(12-10-15)19(23)24-2/h3-5,7-12H,6,13-14H2,1-2H3,(H,20,22).
What are the key properties of methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate?
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate has a molecular weight of 326.40 g/mol, XLogP of 2.73, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate is sourced from PubChem (CID 27746721), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).