2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide

C21H24N6O — CID 166697373

IUPAC2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide
SMILESCCCC(C(=O)NCc1ccc(-c2nnc(C)nn2)cc1)c1ccc(N)cc1
InChIInChI=1S/C21H24N6O/c1-3-4-19(16-9-11-18(22)12-10-16)21(28)23-13-15-5-7-17(8-6-15)20-26-24-14(2)25-27-20/h5-12,19H,3-4,13,22H2,1-2H3,(H,23,28)
InChIKeyCRHQKGPLTOIIRI-UHFFFAOYSA-N
MW376.46 g/mol
LogP3.02
Rot. Bonds7

About 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide

2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide (PubChem CID 166697373) has the molecular formula C21H24N6O and a molecular weight of 376.46 g/mol. Its IUPAC name is 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide.

Molecular Properties

Compound Name2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide
PubChem CID166697373
Molecular FormulaC21H24N6O
Molecular Weight376.46 g/mol
Exact Mass376.20
IUPAC Name2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide
SMILESCCCC(C(=O)NCc1ccc(-c2nnc(C)nn2)cc1)c1ccc(N)cc1
InChIInChI=1S/C21H24N6O/c1-3-4-19(16-9-11-18(22)12-10-16)21(28)23-13-15-5-7-17(8-6-15)20-26-24-14(2)25-27-20/h5-12,19H,3-4,13,22H2,1-2H3,(H,23,28)
InChIKeyCRHQKGPLTOIIRI-UHFFFAOYSA-N
XLogP3.02
TPSA106.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.46
LogP ≤ 53.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-methyl-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 139307179
N-[(4-aminophenyl)methyl]-2-methylpentanamide
CID 60891259
4-methyl-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]benzamide
CID 167282073
2-phenyl-N-[(4-sulfamoylphenyl)methyl]pentanamide
CID 4878395
(2S)-2-amino-N-[(4-propan-2-ylphenyl)methyl]pentanamide
CID 107569508
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138454889
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138393281
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138393283
3-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-aminoethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]propanamide
CID 138454883
(2R)-2-amino-N-[[4-(4-aminophenyl)phenyl]methyl]-3-hydroxypropanamide
CID 142480000
N-[(4-carbamothioylphenyl)methyl]-2-propylpentanamide
CID 82984144
N-[(3-carbamimidoylphenyl)methyl]-2-[4-(2-methylsulfonylphenyl)phenyl]pentanamide
CID 91233936

Frequently Asked Questions

What is the IUPAC name of 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide?
The IUPAC name of 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide (CID 166697373) is 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide.
What is the SMILES notation for 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide?
The canonical SMILES for 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide is CCCC(C(=O)NCc1ccc(-c2nnc(C)nn2)cc1)c1ccc(N)cc1.
What is the InChIKey of 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide?
The InChIKey is CRHQKGPLTOIIRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O/c1-3-4-19(16-9-11-18(22)12-10-16)21(28)23-13-15-5-7-17(8-6-15)20-26-24-14(2)25-27-20/h5-12,19H,3-4,13,22H2,1-2H3,(H,23,28).
What are the key properties of 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide?
2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide has a molecular weight of 376.46 g/mol, XLogP of 3.02, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-aminophenyl)-N-[[4-(6-methyl-1,2,4,5-tetrazin-3-yl)phenyl]methyl]pentanamide is sourced from PubChem (CID 166697373), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).