methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate

C21H27N3O3 — CID 60536782

IUPACmethyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate
SMILESCCN(CC)Cc1ccccc1NCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H27N3O3/c1-4-24(5-2)15-17-8-6-7-9-19(17)22-14-20(25)23-18-12-10-16(11-13-18)21(26)27-3/h6-13,22H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyIKIWDHMSRISZPE-UHFFFAOYSA-N
MW369.47 g/mol
LogP3.37
Rot. Bonds9

About methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate

methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate (PubChem CID 60536782) has the molecular formula C21H27N3O3 and a molecular weight of 369.47 g/mol. Its IUPAC name is methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate.

Molecular Properties

Compound Namemethyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate
PubChem CID60536782
Molecular FormulaC21H27N3O3
Molecular Weight369.47 g/mol
Exact Mass369.21
IUPAC Namemethyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate
SMILESCCN(CC)Cc1ccccc1NCC(=O)Nc1ccc(C(=O)OC)cc1
InChIInChI=1S/C21H27N3O3/c1-4-24(5-2)15-17-8-6-7-9-19(17)22-14-20(25)23-18-12-10-16(11-13-18)21(26)27-3/h6-13,22H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyIKIWDHMSRISZPE-UHFFFAOYSA-N
XLogP3.37
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.47
LogP ≤ 53.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-[2-(diethylaminomethyl)anilino]-N-(2-iodophenyl)acetamide
CID 55898056
methyl 4-[[2-(2-carbamoylanilino)acetyl]amino]benzoate
CID 30637236
methyl 3-[[2-(2-ethylanilino)acetyl]amino]benzoate
CID 109007616
methyl 4-[[2-[2-(trifluoromethoxy)anilino]acetyl]amino]benzoate
CID 30644453
2-(2-ethylanilino)-N-(4-methoxyphenyl)acetamide
CID 26439643
N-(4-chloro-2,5-dimethoxyphenyl)-2-[2-(diethylaminomethyl)anilino]acetamide
CID 55897928
methyl 4-[[2-(4-methylanilino)-2-oxoethyl]amino]benzoate
CID 7636745
methyl 4-[[2-(2-cyclopentyloxyanilino)acetyl]amino]benzoate
CID 60536886
N-[2-(diethylaminomethyl)phenyl]-2-methoxyacetamide
CID 60794575
2-[2-(hydroxymethyl)anilino]-N-(4-methoxyphenyl)acetamide
CID 141405413
methyl 4-[[2-(2-morpholin-4-ylanilino)acetyl]amino]benzoate
CID 109010194
methyl 4-[[2-(N-ethylanilino)acetyl]amino]benzoate
CID 19661893

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate?
The IUPAC name of methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate (CID 60536782) is methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate.
What is the SMILES notation for methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate?
The canonical SMILES for methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate is CCN(CC)Cc1ccccc1NCC(=O)Nc1ccc(C(=O)OC)cc1.
What is the InChIKey of methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate?
The InChIKey is IKIWDHMSRISZPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3/c1-4-24(5-2)15-17-8-6-7-9-19(17)22-14-20(25)23-18-12-10-16(11-13-18)21(26)27-3/h6-13,22H,4-5,14-15H2,1-3H3,(H,23,25).
What are the key properties of methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate?
methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate has a molecular weight of 369.47 g/mol, XLogP of 3.37, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[2-[2-(diethylaminomethyl)anilino]acetyl]amino]benzoate is sourced from PubChem (CID 60536782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).