methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate

C25H27N3O3 — CID 22076471

IUPACmethyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate
SMILESCCc1cccc(Nc2cc(C(N)=O)c(C(=O)OC)cc2Nc2cccc(CC)c2)c1
InChIInChI=1S/C25H27N3O3/c1-4-16-8-6-10-18(12-16)27-22-14-20(24(26)29)21(25(30)31-3)15-23(22)28-19-11-7-9-17(5-2)13-19/h6-15,27-28H,4-5H2,1-3H3,(H2,26,29)
InChIKeyZWYRGHSXXPDAFC-UHFFFAOYSA-N
MW417.51 g/mol
LogP5.18
Rot. Bonds8

About methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate

methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate (PubChem CID 22076471) has the molecular formula C25H27N3O3 and a molecular weight of 417.51 g/mol. Its IUPAC name is methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate.

Molecular Properties

Compound Namemethyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate
PubChem CID22076471
Molecular FormulaC25H27N3O3
Molecular Weight417.51 g/mol
Exact Mass417.21
IUPAC Namemethyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate
SMILESCCc1cccc(Nc2cc(C(N)=O)c(C(=O)OC)cc2Nc2cccc(CC)c2)c1
InChIInChI=1S/C25H27N3O3/c1-4-16-8-6-10-18(12-16)27-22-14-20(24(26)29)21(25(30)31-3)15-23(22)28-19-11-7-9-17(5-2)13-19/h6-15,27-28H,4-5H2,1-3H3,(H2,26,29)
InChIKeyZWYRGHSXXPDAFC-UHFFFAOYSA-N
XLogP5.18
TPSA93.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.51
LogP ≤ 55.18
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 114194765
4,5-bis(3-hydroxyanilino)benzene-1,2-dicarboxamide
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ethyl 5-amino-2-(3-ethylanilino)benzoate
CID 63425793
4-(3-ethylanilino)-7-methoxyquinoline-3-carboxamide
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3-amino-N-(3-ethylphenyl)-3-sulfanylidenepropanamide
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methyl 3-(3-ethylanilino)-2-methylpropanoate
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methyl 2-(3-ethylanilino)-5-methyl-1,3-thiazole-4-carboxylate
CID 115423276
methyl 2-amino-3-(4-ethylanilino)benzoate
CID 115544514
1-[2-amino-4-(3-ethylanilino)phenyl]ethanone
CID 104528330
methyl 3-amino-2-[3-(methoxymethyl)anilino]benzoate
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methyl 3-[3-(aminomethyl)anilino]benzoate
CID 117027328
2-[(3-ethylphenyl)carbamoylamino]acetamide
CID 144801383

Frequently Asked Questions

What is the IUPAC name of methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate?
The IUPAC name of methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate (CID 22076471) is methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate.
What is the SMILES notation for methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate?
The canonical SMILES for methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate is CCc1cccc(Nc2cc(C(N)=O)c(C(=O)OC)cc2Nc2cccc(CC)c2)c1.
What is the InChIKey of methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate?
The InChIKey is ZWYRGHSXXPDAFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3/c1-4-16-8-6-10-18(12-16)27-22-14-20(24(26)29)21(25(30)31-3)15-23(22)28-19-11-7-9-17(5-2)13-19/h6-15,27-28H,4-5H2,1-3H3,(H2,26,29).
What are the key properties of methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate?
methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate has a molecular weight of 417.51 g/mol, XLogP of 5.18, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-carbamoyl-4,5-bis(3-ethylanilino)benzoate is sourced from PubChem (CID 22076471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).