2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid

C22H27N3O4 — CID 142955429

IUPAC2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCCNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1c(C)cccc1C(C)C
InChIInChI=1S/C22H27N3O4/c1-5-23-19-16(10-7-11-17(19)21(27)28)20(26)25-22(29)24-12-18-14(4)8-6-9-15(18)13(2)3/h6-11,13,23H,5,12H2,1-4H3,(H,27,28)(H2,24,25,26,29)
InChIKeyVEVVOGHBFVMBBK-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.89
Rot. Bonds7

About 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid

2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid (PubChem CID 142955429) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
PubChem CID142955429
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCCNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1c(C)cccc1C(C)C
InChIInChI=1S/C22H27N3O4/c1-5-23-19-16(10-7-11-17(19)21(27)28)20(26)25-22(29)24-12-18-14(4)8-6-9-15(18)13(2)3/h6-11,13,23H,5,12H2,1-4H3,(H,27,28)(H2,24,25,26,29)
InChIKeyVEVVOGHBFVMBBK-UHFFFAOYSA-N
XLogP3.89
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Analyze 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955407
3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955405
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126
3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955410
2-ethyl-3-propan-2-ylbenzoic acid
CID 89352889
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
1-(2-methoxy-2-oxoethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
CID 58710808
1-(cyclopropylmethyl)-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoyl]-3-oxoindazole-7-carboxylic acid
CID 11293090
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
N-ethyl-2-(ethylamino)-3-fluorobenzamide
CID 62648907
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The IUPAC name of 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid (CID 142955429) is 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid is CCNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1c(C)cccc1C(C)C.
What is the InChIKey of 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The InChIKey is VEVVOGHBFVMBBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-5-23-19-16(10-7-11-17(19)21(27)28)20(26)25-22(29)24-12-18-14(4)8-6-9-15(18)13(2)3/h6-11,13,23H,5,12H2,1-4H3,(H,27,28)(H2,24,25,26,29).
What are the key properties of 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid has a molecular weight of 397.48 g/mol, XLogP of 3.89, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid is sourced from PubChem (CID 142955429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).