[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone

C23H27N7O2 — CID 86688295

IUPAC[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCNc1cc(C(=O)N2CCN(C(=O)c3ncn(-c4ccccc4)n3)C(C)(C)C2)ccc1N
InChIInChI=1S/C23H27N7O2/c1-23(2)14-28(21(31)16-9-10-18(24)19(13-16)25-3)11-12-29(23)22(32)20-26-15-30(27-20)17-7-5-4-6-8-17/h4-10,13,15,25H,11-12,14,24H2,1-3H3
InChIKeyHYFDIJMKPXKQQQ-UHFFFAOYSA-N
MW433.52 g/mol
LogP2.27
Rot. Bonds4

About [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone

[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 86688295) has the molecular formula C23H27N7O2 and a molecular weight of 433.52 g/mol. Its IUPAC name is [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
PubChem CID86688295
Molecular FormulaC23H27N7O2
Molecular Weight433.52 g/mol
Exact Mass433.22
IUPAC Name[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone
SMILESCNc1cc(C(=O)N2CCN(C(=O)c3ncn(-c4ccccc4)n3)C(C)(C)C2)ccc1N
InChIInChI=1S/C23H27N7O2/c1-23(2)14-28(21(31)16-9-10-18(24)19(13-16)25-3)11-12-29(23)22(32)20-26-15-30(27-20)17-7-5-4-6-8-17/h4-10,13,15,25H,11-12,14,24H2,1-3H3
InChIKeyHYFDIJMKPXKQQQ-UHFFFAOYSA-N
XLogP2.27
TPSA109.38 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.52
LogP ≤ 52.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-fluorophenyl)methanone
CID 71604084
[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]-(3-propan-2-yloxyphenyl)methanone
CID 71604148
(2,2-dimethylpiperazin-1-yl)-(1-phenyl-1,2,4-triazol-3-yl)methanone
CID 86688260
(5-fluoro-2-methyl-1-benzofuran-3-yl)-[4-[1-(3-fluorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]methanone
CID 71603628
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3,3-dimethylpiperazin-1-yl]-[6-(1,3-dimethylpyrazol-4-yl)-2-pyridinyl]methanone
CID 71604016
[4-[1-(3-chlorophenyl)-1,2,4-triazole-3-carbonyl]-3-ethenyl-3-methylpiperazin-1-yl]-(4-ethylphenyl)methanone
CID 123511565
(4-amino-3-methylphenyl)-(4-phenylpiperazin-1-yl)methanone
CID 18069676
N-methyl-1-phenyl-1,2,4-triazole-3-carboxamide
CID 139472699
(2,2-dimethylpiperazin-1-yl)-[1-(3-fluorophenyl)-1,2,4-triazol-3-yl]methanone
CID 86688275
[3-amino-4-(methylamino)phenyl]-piperidin-1-ylmethanone
CID 154253813
(4-amino-3-methylphenyl)-[4-(3-methylphenyl)piperazin-1-yl]methanone
CID 28748715
1-(4-amino-3-methylbenzoyl)-N,3-dimethylpyrrolidine-3-carboxamide
CID 106317442

Frequently Asked Questions

What is the IUPAC name of [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone (CID 86688295) is [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone is CNc1cc(C(=O)N2CCN(C(=O)c3ncn(-c4ccccc4)n3)C(C)(C)C2)ccc1N.
What is the InChIKey of [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is HYFDIJMKPXKQQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27N7O2/c1-23(2)14-28(21(31)16-9-10-18(24)19(13-16)25-3)11-12-29(23)22(32)20-26-15-30(27-20)17-7-5-4-6-8-17/h4-10,13,15,25H,11-12,14,24H2,1-3H3.
What are the key properties of [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone?
[4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 433.52 g/mol, XLogP of 2.27, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-amino-3-(methylamino)phenyl]-[3,3-dimethyl-4-(1-phenyl-1,2,4-triazole-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 86688295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).