ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane

C21H28N2O3S — CID 142234856

IUPACethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(C)ccc2NC)cc1.CSC
InChIInChI=1S/C19H22N2O3.C2H6S/c1-4-24-19(23)15-8-6-14(7-9-15)12-21-18(22)16-11-13(2)5-10-17(16)20-3;1-3-2/h5-11,20H,4,12H2,1-3H3,(H,21,22);1-2H3
InChIKeyGUHCESMFBKFUPW-UHFFFAOYSA-N
MW388.53 g/mol
LogP4.12
Rot. Bonds6

About ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane

ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane (PubChem CID 142234856) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane.

Molecular Properties

Compound Nameethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane
PubChem CID142234856
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Nameethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane
SMILESCCOC(=O)c1ccc(CNC(=O)c2cc(C)ccc2NC)cc1.CSC
InChIInChI=1S/C19H22N2O3.C2H6S/c1-4-24-19(23)15-8-6-14(7-9-15)12-21-18(22)16-11-13(2)5-10-17(16)20-3;1-3-2/h5-11,20H,4,12H2,1-3H3,(H,21,22);1-2H3
InChIKeyGUHCESMFBKFUPW-UHFFFAOYSA-N
XLogP4.12
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 54.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

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5-methyl-2-(methylamino)-N-[(5-methylfuran-2-yl)methyl]benzamide
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2-(methylamino)-N-[(4-methylphenyl)methyl]benzamide
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5-methyl-2-(methylamino)-N-[(2-methylphenyl)methyl]benzamide
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CID 114944072
ethyl 4-[(4-methylphenyl)methyl]benzoate
CID 53487512
2-[[5-methyl-2-(methylamino)benzoyl]amino]ethyl carbamate
CID 83215678
N-[(4-ethylphenyl)methyl]-2-hydrazinyl-4-methylbenzamide
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CID 82778563

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane?
The IUPAC name of ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane (CID 142234856) is ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane.
What is the SMILES notation for ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane?
The canonical SMILES for ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane is CCOC(=O)c1ccc(CNC(=O)c2cc(C)ccc2NC)cc1.CSC.
What is the InChIKey of ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane?
The InChIKey is GUHCESMFBKFUPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N2O3.C2H6S/c1-4-24-19(23)15-8-6-14(7-9-15)12-21-18(22)16-11-13(2)5-10-17(16)20-3;1-3-2/h5-11,20H,4,12H2,1-3H3,(H,21,22);1-2H3.
What are the key properties of ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane?
ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane has a molecular weight of 388.53 g/mol, XLogP of 4.12, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[[5-methyl-2-(methylamino)benzoyl]amino]methyl]benzoate;methylsulfanylmethane is sourced from PubChem (CID 142234856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).