ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate

C21H25N3O4 — CID 109053255

IUPACethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NCCN(C)C)c2)cc1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)15-8-10-18(11-9-15)23-20(26)17-7-5-6-16(14-17)19(25)22-12-13-24(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyCTALEEZFLRNYRC-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.41
Rot. Bonds8

About ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate

ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate (PubChem CID 109053255) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate.

Molecular Properties

Compound Nameethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
PubChem CID109053255
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Nameethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
SMILESCCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NCCN(C)C)c2)cc1
InChIInChI=1S/C21H25N3O4/c1-4-28-21(27)15-8-10-18(11-9-15)23-20(26)17-7-5-6-16(14-17)19(25)22-12-13-24(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)(H,23,26)
InChIKeyCTALEEZFLRNYRC-UHFFFAOYSA-N
XLogP2.41
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 4-[[3-(2-methoxyethylcarbamoyl)benzoyl]amino]benzoate
CID 109052641
ethyl 4-[[3-(3-methylbutylcarbamoyl)benzoyl]amino]benzoate
CID 109056240
methyl 3-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109053241
3-N-(3-acetylphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109053236
methyl 3-[[4-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate
CID 109045824
ethyl 4-[[3-(furan-2-ylmethylcarbamoyl)benzoyl]amino]benzoate
CID 109054059
1-N-[2-(dimethylamino)ethyl]-3-N-[3-(trifluoromethyl)phenyl]benzene-1,3-dicarboxamide
CID 109053234
ethyl 4-[[6-[2-(dimethylamino)ethylamino]pyridine-3-carbonyl]amino]benzoate
CID 109153832
3-N-(3-chloro-4-methoxyphenyl)-1-N-[2-(dimethylamino)ethyl]benzene-1,3-dicarboxamide
CID 109053219
1-N-[2-(dimethylamino)ethyl]-3-N-(4-piperidin-1-ylphenyl)benzene-1,3-dicarboxamide
CID 109053246
1-N-[3-(dimethylamino)propyl]-3-N-(4-fluorophenyl)benzene-1,3-dicarboxamide
CID 109053436
ethyl 4-[[3-(methoxymethyl)benzoyl]amino]benzoate
CID 51200273

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate?
The IUPAC name of ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate (CID 109053255) is ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate.
What is the SMILES notation for ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate?
The canonical SMILES for ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate is CCOC(=O)c1ccc(NC(=O)c2cccc(C(=O)NCCN(C)C)c2)cc1.
What is the InChIKey of ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate?
The InChIKey is CTALEEZFLRNYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-28-21(27)15-8-10-18(11-9-15)23-20(26)17-7-5-6-16(14-17)19(25)22-12-13-24(2)3/h5-11,14H,4,12-13H2,1-3H3,(H,22,25)(H,23,26).
What are the key properties of ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate?
ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate has a molecular weight of 383.45 g/mol, XLogP of 2.41, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[3-[2-(dimethylamino)ethylcarbamoyl]benzoyl]amino]benzoate is sourced from PubChem (CID 109053255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).