3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid

C17H20N4O4 — CID 142223686

IUPAC3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid
SMILESCCNC(=O)c1ccc(NC(=O)c2ccc(N)c(N)c2)cc1.O=CO
InChIInChI=1S/C16H18N4O2.CH2O2/c1-2-19-15(21)10-3-6-12(7-4-10)20-16(22)11-5-8-13(17)14(18)9-11;2-1-3/h3-9H,2,17-18H2,1H3,(H,19,21)(H,20,22);1H,(H,2,3)
InChIKeyAPPOROASXBGRRN-UHFFFAOYSA-N
MW344.37 g/mol
LogP1.55
Rot. Bonds4

About 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid

3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid (PubChem CID 142223686) has the molecular formula C17H20N4O4 and a molecular weight of 344.37 g/mol. Its IUPAC name is 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid.

Molecular Properties

Compound Name3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid
PubChem CID142223686
Molecular FormulaC17H20N4O4
Molecular Weight344.37 g/mol
Exact Mass344.15
IUPAC Name3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid
SMILESCCNC(=O)c1ccc(NC(=O)c2ccc(N)c(N)c2)cc1.O=CO
InChIInChI=1S/C16H18N4O2.CH2O2/c1-2-19-15(21)10-3-6-12(7-4-10)20-16(22)11-5-8-13(17)14(18)9-11;2-1-3/h3-9H,2,17-18H2,1H3,(H,19,21)(H,20,22);1H,(H,2,3)
InChIKeyAPPOROASXBGRRN-UHFFFAOYSA-N
XLogP1.55
TPSA147.54 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.37
LogP ≤ 51.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

2-[[4-[(3,4-diaminobenzoyl)amino]benzoyl]amino]acetic acid
CID 142911227
4-benzamido-N-ethylbenzamide
CID 17153265
N-ethyl-4-[(4-methylsulfanylbenzoyl)amino]benzamide
CID 78892378
4-chloro-N-[4-(ethylcarbamoyl)phenyl]-3-iodobenzamide
CID 55802188
4-amino-N-(4-aminophenyl)benzamide;ethanamine
CID 19078068
N-ethyl-4-[(4-methoxybenzoyl)amino]benzamide
CID 17234279
[4-(ethylcarbamoyl)phenyl]carbamic acid;propane
CID 142227182
3-amino-N-[4-(ethylcarbamoyl)phenyl]pyridine-2-carboxamide
CID 104741386
4-[3-(4-aminophenyl)propanoylamino]-N-ethylbenzamide
CID 54795405
3-amino-4-chloro-N-(4-propylphenyl)benzamide
CID 43378583
methyl N-[4-(ethylcarbamoyl)phenyl]carbamate
CID 17123934
methyl 3-[4-(ethylcarbamoyl)anilino]-3-oxopropanoate
CID 28638135

Frequently Asked Questions

What is the IUPAC name of 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid?
The IUPAC name of 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid (CID 142223686) is 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid.
What is the SMILES notation for 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid?
The canonical SMILES for 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid is CCNC(=O)c1ccc(NC(=O)c2ccc(N)c(N)c2)cc1.O=CO.
What is the InChIKey of 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid?
The InChIKey is APPOROASXBGRRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O2.CH2O2/c1-2-19-15(21)10-3-6-12(7-4-10)20-16(22)11-5-8-13(17)14(18)9-11;2-1-3/h3-9H,2,17-18H2,1H3,(H,19,21)(H,20,22);1H,(H,2,3).
What are the key properties of 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid?
3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid has a molecular weight of 344.37 g/mol, XLogP of 1.55, 4 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diamino-N-[4-(ethylcarbamoyl)phenyl]benzamide;formic acid is sourced from PubChem (CID 142223686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).