N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine

C18H27N7O — CID 112944964

IUPACN-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(N2CCN(c3cnnc(NCCN(C)C)n3)CC2)cc1
InChIInChI=1S/C18H27N7O/c1-23(2)9-8-19-18-21-17(14-20-22-18)25-12-10-24(11-13-25)15-4-6-16(26-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H,19,21,22)
InChIKeyBHBJDGNXTUETAT-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.18
Rot. Bonds7

About N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine

N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 112944964) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID112944964
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(N2CCN(c3cnnc(NCCN(C)C)n3)CC2)cc1
InChIInChI=1S/C18H27N7O/c1-23(2)9-8-19-18-21-17(14-20-22-18)25-12-10-24(11-13-25)15-4-6-16(26-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H,19,21,22)
InChIKeyBHBJDGNXTUETAT-UHFFFAOYSA-N
XLogP1.18
TPSA69.65 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.46
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944782
N-[2-(4-methoxyphenoxy)ethyl]-5-morpholin-4-yl-1,2,4-triazin-3-amine
CID 112944091
N-[2-(3-methoxyphenyl)ethyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112954228
N-(3-methoxypropyl)-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112943886
N-(4-fluorophenyl)-5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112961478
N-[(4-methoxyphenyl)methyl]-5-[4-(3-methylphenyl)piperazin-1-yl]-1,2,4-triazin-3-amine
CID 112951191
1-[4-[3-[3-(dimethylamino)propylamino]-1,2,4-triazin-5-yl]piperazin-1-yl]ethanone
CID 112945597
N',N'-dimethyl-N-[4-(4-phenylpiperazin-1-yl)pyrimidin-2-yl]ethane-1,2-diamine
CID 112887151
N-[(2-methoxyphenyl)methyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112950896
N-[2-(2-fluorophenyl)ethyl]-5-(4-phenylpiperazin-1-yl)-1,2,4-triazin-3-amine
CID 112953509
[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109153778
N-[2-(3-methoxyphenyl)ethyl]-5-piperidin-1-yl-1,2,4-triazin-3-amine
CID 112941842

Frequently Asked Questions

What is the IUPAC name of N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 112944964) is N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine is COc1ccc(N2CCN(c3cnnc(NCCN(C)C)n3)CC2)cc1.
What is the InChIKey of N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is BHBJDGNXTUETAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-23(2)9-8-19-18-21-17(14-20-22-18)25-12-10-24(11-13-25)15-4-6-16(26-3)7-5-15/h4-7,14H,8-13H2,1-3H3,(H,19,21,22).
What are the key properties of N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine?
N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 357.46 g/mol, XLogP of 1.18, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 112944964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).