3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide

C18H24N6O2 — CID 156790437

IUPAC3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCCNc2ccc(C(N)=O)cc2NC)c(N)c1
InChIInChI=1S/C18H24N6O2/c1-21-16-10-11(17(20)25)3-6-15(16)24-8-7-23-14-5-4-12(9-13(14)19)18(26)22-2/h3-6,9-10,21,23-24H,7-8,19H2,1-2H3,(H2,20,25)(H,22,26)
InChIKeyNUMFLWLDFRNZKC-UHFFFAOYSA-N
MW356.43 g/mol
LogP1.29
Rot. Bonds8

About 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide

3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide (PubChem CID 156790437) has the molecular formula C18H24N6O2 and a molecular weight of 356.43 g/mol. Its IUPAC name is 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide.

Molecular Properties

Compound Name3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide
PubChem CID156790437
Molecular FormulaC18H24N6O2
Molecular Weight356.43 g/mol
Exact Mass356.20
IUPAC Name3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide
SMILESCNC(=O)c1ccc(NCCNc2ccc(C(N)=O)cc2NC)c(N)c1
InChIInChI=1S/C18H24N6O2/c1-21-16-10-11(17(20)25)3-6-15(16)24-8-7-23-14-5-4-12(9-13(14)19)18(26)22-2/h3-6,9-10,21,23-24H,7-8,19H2,1-2H3,(H2,20,25)(H,22,26)
InChIKeyNUMFLWLDFRNZKC-UHFFFAOYSA-N
XLogP1.29
TPSA134.30 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500356.43
LogP ≤ 51.29
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-amino-4-(2-cyclopropylethylamino)-N-methylbenzamide
CID 83000366
3-amino-4-[2-(2-amino-2-oxoethoxy)ethylamino]-N-methylbenzamide
CID 106234375
3-amino-4-[2-(2-hydroxyethoxy)ethylamino]-N-methylbenzamide
CID 82989279
3-amino-4-(ethylamino)benzamide
CID 43448330
3-amino-4-(3-methylbutylamino)benzamide
CID 43448346
3-amino-N-methyl-4-(2-pyrrolidin-1-ylethylamino)benzamide
CID 82988789
3-amino-N-methyl-4-[2-(4-methylpiperazin-1-yl)ethylamino]benzamide
CID 82991446
3-amino-N-methyl-4-[2-(4-methyl-1,2,4-triazol-3-yl)ethylamino]benzamide
CID 82989349
3-amino-4-[(3-hydroxy-2,2-dimethylpropyl)amino]-N-methylbenzamide
CID 82999428
3-amino-4-(2,2-dimethylpropylamino)benzamide
CID 61166870
3-amino-4-[(2-amino-2-oxoethyl)amino]benzamide
CID 43448331
3-amino-4-(3-methylsulfinylpropylamino)benzamide
CID 113487205

Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide?
The IUPAC name of 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide (CID 156790437) is 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide.
What is the SMILES notation for 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide?
The canonical SMILES for 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide is CNC(=O)c1ccc(NCCNc2ccc(C(N)=O)cc2NC)c(N)c1.
What is the InChIKey of 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide?
The InChIKey is NUMFLWLDFRNZKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N6O2/c1-21-16-10-11(17(20)25)3-6-15(16)24-8-7-23-14-5-4-12(9-13(14)19)18(26)22-2/h3-6,9-10,21,23-24H,7-8,19H2,1-2H3,(H2,20,25)(H,22,26).
What are the key properties of 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide?
3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide has a molecular weight of 356.43 g/mol, XLogP of 1.29, 8 rotatable bonds, 6 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[2-[4-carbamoyl-2-(methylamino)anilino]ethylamino]-N-methylbenzamide is sourced from PubChem (CID 156790437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).