2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid

C21H25N3O4 — CID 142955407

IUPAC2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCCNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1c(C)cccc1CC
InChIInChI=1S/C21H25N3O4/c1-4-14-9-6-8-13(3)17(14)12-23-21(28)24-19(25)15-10-7-11-16(20(26)27)18(15)22-5-2/h6-11,22H,4-5,12H2,1-3H3,(H,26,27)(H2,23,24,25,28)
InChIKeyXOTBIUGIKNSPLF-UHFFFAOYSA-N
MW383.45 g/mol
LogP3.33
Rot. Bonds7

About 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid

2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid (PubChem CID 142955407) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid.

Molecular Properties

Compound Name2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
PubChem CID142955407
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC Name2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid
SMILESCCNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1c(C)cccc1CC
InChIInChI=1S/C21H25N3O4/c1-4-14-9-6-8-13(3)17(14)12-23-21(28)24-19(25)15-10-7-11-16(20(26)27)18(15)22-5-2/h6-11,22H,4-5,12H2,1-3H3,(H,26,27)(H2,23,24,25,28)
InChIKeyXOTBIUGIKNSPLF-UHFFFAOYSA-N
XLogP3.33
TPSA107.53 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

2-(ethylamino)-3-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955429
2-(ethylamino)benzene-1,3-dicarboxylic acid
CID 141058126
3-amino-2-[(2,6-dimethylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955410
3-methyl-2-[(2-methylphenyl)methylamino]benzoic acid
CID 107111894
3-amino-2-[(2-methyl-6-propan-2-ylphenyl)methylcarbamoylcarbamoyl]benzoic acid
CID 142955405
2-[(2-ethyl-6-methylphenyl)methylcarbamoyl]-3-oxo-1H-indazole-4-carboxylic acid
CID 11245135
2-[(4-ethylphenyl)methylamino]-3-methylbenzoic acid
CID 107112483
2-(benzylcarbamoylamino)-3-methylbenzoic acid
CID 61182875
2-[(3-ethyl-2-pyridinyl)methylamino]-3-methylbenzoic acid
CID 107112351
3-ethyl-2-(pyridin-4-ylmethylcarbamoylamino)benzoic acid
CID 135222661
2-[(2,6-dimethylphenyl)methyl]benzoic acid
CID 158215525
3-methyl-2-(propylcarbamoylamino)benzoic acid
CID 28785842

Frequently Asked Questions

What is the IUPAC name of 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The IUPAC name of 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid (CID 142955407) is 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid.
What is the SMILES notation for 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The canonical SMILES for 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid is CCNc1c(C(=O)O)cccc1C(=O)NC(=O)NCc1c(C)cccc1CC.
What is the InChIKey of 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
The InChIKey is XOTBIUGIKNSPLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-4-14-9-6-8-13(3)17(14)12-23-21(28)24-19(25)15-10-7-11-16(20(26)27)18(15)22-5-2/h6-11,22H,4-5,12H2,1-3H3,(H,26,27)(H2,23,24,25,28).
What are the key properties of 2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid?
2-(ethylamino)-3-[(2-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid has a molecular weight of 383.45 g/mol, XLogP of 3.33, 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-ethyl-6-methylphenyl)methylcarbamoylcarbamoyl]benzoic acid is sourced from PubChem (CID 142955407), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).