N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine

C19H29N7 — CID 112945449

IUPACN-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cnnc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H29N7/c1-24(2)10-6-9-20-18-15-21-23-19(22-18)26-13-11-25(12-14-26)16-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3,(H,20,22,23)
InChIKeyVOKVVQNCPFGVRH-UHFFFAOYSA-N
MW355.49 g/mol
LogP1.56
Rot. Bonds8

About N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine

N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 112945449) has the molecular formula C19H29N7 and a molecular weight of 355.49 g/mol. Its IUPAC name is N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID112945449
Molecular FormulaC19H29N7
Molecular Weight355.49 g/mol
Exact Mass355.25
IUPAC NameN-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCNc1cnnc(N2CCN(Cc3ccccc3)CC2)n1
InChIInChI=1S/C19H29N7/c1-24(2)10-6-9-20-18-15-21-23-19(22-18)26-13-11-25(12-14-26)16-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3,(H,20,22,23)
InChIKeyVOKVVQNCPFGVRH-UHFFFAOYSA-N
XLogP1.56
TPSA60.42 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.49
LogP ≤ 51.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(4-benzylpiperazin-1-yl)-N-(3-methylbutyl)-1,2,4-triazin-5-amine
CID 112955377
3-(4-benzylpiperazin-1-yl)-N-(3,4-dimethylphenyl)-1,2,4-triazin-5-amine
CID 112955393
ethyl 4-[5-[3-(dimethylamino)propylamino]-1,2,4-triazin-3-yl]piperazine-1-carboxylate
CID 112945459
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
3-(4-benzylpiperazin-1-yl)-N-cyclohexyl-1,2,4-triazin-5-amine
CID 112942226
N-(2-phenylethyl)-3-pyrrolidin-1-yl-1,2,4-triazin-5-amine
CID 112941265
3-N-[3-(dimethylamino)propyl]-5-N-(3-phenylpropyl)-1,2,4-triazine-3,5-diamine
CID 112945648
3-(4-benzylpiperazin-1-yl)-N-(3-chlorophenyl)-1,2,4-triazin-5-amine
CID 112955407
N-[6-(4-benzylpiperazin-1-yl)-2-methylpyrimidin-4-yl]-N',N'-dimethylethane-1,2-diamine
CID 112870213
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944782
3-(4-benzylpiperazin-1-yl)-5-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945803
5-(4-benzylpiperazin-1-yl)-3-(4-methylpiperazin-1-yl)-1,2,4-triazine
CID 112945981

Frequently Asked Questions

What is the IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine (CID 112945449) is N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCNc1cnnc(N2CCN(Cc3ccccc3)CC2)n1.
What is the InChIKey of N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is VOKVVQNCPFGVRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N7/c1-24(2)10-6-9-20-18-15-21-23-19(22-18)26-13-11-25(12-14-26)16-17-7-4-3-5-8-17/h3-5,7-8,15H,6,9-14,16H2,1-2H3,(H,20,22,23).
What are the key properties of N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 355.49 g/mol, XLogP of 1.56, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 112945449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).