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

C18H27N7O — CID 112944782

IUPACN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(N2CCN(c3nncc(NCCN(C)C)n3)CC2)cc1
InChIInChI=1S/C18H27N7O/c1-23(2)9-8-19-17-14-20-22-18(21-17)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)
InChIKeyMIBVDOSJSLDKMA-UHFFFAOYSA-N
MW357.46 g/mol
LogP1.18
Rot. Bonds7

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

N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 112944782) has the molecular formula C18H27N7O and a molecular weight of 357.46 g/mol. Its IUPAC name is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID112944782
Molecular FormulaC18H27N7O
Molecular Weight357.46 g/mol
Exact Mass357.23
IUPAC NameN-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1ccc(N2CCN(c3nncc(NCCN(C)C)n3)CC2)cc1
InChIInChI=1S/C18H27N7O/c1-23(2)9-8-19-17-14-20-22-18(21-17)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)
InChIKeyMIBVDOSJSLDKMA-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

3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-(2-phenylethyl)-1,2,4-triazin-5-amine
CID 112952831
N-[2-(4-methoxyphenyl)ethyl]-3-(4-phenylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112954337
N-[5-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-3-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944964
4-[5-[2-(dimethylamino)ethylamino]-1,2,4-triazin-3-yl]piperazine-1-carbaldehyde
CID 112944713
3-[4-(4-methoxyphenyl)piperazin-1-yl]-N-propan-2-yl-1,2,4-triazin-5-amine
CID 112938778
N-[2-(4-methoxyphenoxy)ethyl]-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942061
N-[3-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine
CID 112944751
N-(4-chlorophenyl)-3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-amine
CID 112961512
[6-[2-(dimethylamino)ethylamino]-3-pyridinyl]-[4-(4-methoxyphenyl)piperazin-1-yl]methanone
CID 109153778
N-[(4-methoxyphenyl)methyl]-3-(4-pyrimidin-2-ylpiperazin-1-yl)-1,2,4-triazin-5-amine
CID 112951053
3-[4-(4-fluorophenyl)piperazin-1-yl]-N-[(2-methoxyphenyl)methyl]-1,2,4-triazin-5-amine
CID 112950754
N-[3-(4-benzylpiperazin-1-yl)-1,2,4-triazin-5-yl]-N',N'-dimethylpropane-1,3-diamine
CID 112945449

Frequently Asked Questions

What is the IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine (CID 112944782) is N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine is COc1ccc(N2CCN(c3nncc(NCCN(C)C)n3)CC2)cc1.
What is the InChIKey of N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is MIBVDOSJSLDKMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N7O/c1-23(2)9-8-19-17-14-20-22-18(21-17)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-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine?
N-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-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-[3-[4-(4-methoxyphenyl)piperazin-1-yl]-1,2,4-triazin-5-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 112944782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).