3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde

C32H34F3N5O — CID 144752862

About 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde

3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde (PubChem CID 144752862) has the molecular formula C32H34F3N5O and a molecular weight of 561.65 g/mol. Its IUPAC name is 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde.

Molecular Properties

• Compound Name: 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde
• PubChem CID: 144752862
• Molecular Formula: C32H34F3N5O
• Molecular Weight: 561.65 g/mol
• Exact Mass: 561.27
• IUPAC Name: 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde
• SMILES: CN1CCN(Cc2ccc(C=O)cc2C(F)(F)F)CC1.[H]/N=C\c1ccccc1/C(C#Cc1cc(NC)ccc1C)=N/[H]
• InChI: InChI=1S/C18H17N3.C14H17F3N2O/c1-13-7-9-16(21-2)11-14(13)8-10-18(20)17-6-4-3-5-15(17)12-19;1-18-4-6-19(7-5-18)9-12-3-2-11(10-20)8-13(12)14(15,16)17/h3-7,9,11-12,19-21H,1-2H3;2-3,8,10H,4-7,9H2,1H3/b19-12-,20-18+
• InChIKey: SSZALJOTWKUCMS-YUKWXYLJSA-N
• XLogP: 5.72
• TPSA: 83.28 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.65
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?

The IUPAC name of 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde (CID 144752862) is 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde.

What is the SMILES notation for 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?

The canonical SMILES for 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde is CN1CCN(Cc2ccc(C=O)cc2C(F)(F)F)CC1.[H]/N=C\c1ccccc1/C(C#Cc1cc(NC)ccc1C)=N/[H].

What is the InChIKey of 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?

The InChIKey is SSZALJOTWKUCMS-YUKWXYLJSA-N. The full InChI is InChI=1S/C18H17N3.C14H17F3N2O/c1-13-7-9-16(21-2)11-14(13)8-10-18(20)17-6-4-3-5-15(17)12-19;1-18-4-6-19(7-5-18)9-12-3-2-11(10-20)8-13(12)14(15,16)17/h3-7,9,11-12,19-21H,1-2H3;2-3,8,10H,4-7,9H2,1H3/b19-12-,20-18+;.

What are the key properties of 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde?

3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde has a molecular weight of 561.65 g/mol, XLogP of 5.72, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-imino-3-(2-methanimidoylphenyl)prop-1-ynyl]-N,4-dimethylaniline;4-[(4-methylpiperazin-1-yl)methyl]-3-(trifluoromethyl)benzaldehyde is sourced from PubChem (CID 144752862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).