1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

C20H30N6 — CID 112961452

IUPAC1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(N3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C20H30N6/c1-4-25(5-2)17-10-11-18(16(3)14-17)22-19-15-21-24-20(23-19)26-12-8-6-7-9-13-26/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,23,24)
InChIKeyVISROKVKFCVHFJ-UHFFFAOYSA-N
MW354.50 g/mol
LogP4.15
Rot. Bonds6

About 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine

1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (PubChem CID 112961452) has the molecular formula C20H30N6 and a molecular weight of 354.50 g/mol. Its IUPAC name is 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
PubChem CID112961452
Molecular FormulaC20H30N6
Molecular Weight354.50 g/mol
Exact Mass354.25
IUPAC Name1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine
SMILESCCN(CC)c1ccc(Nc2cnnc(N3CCCCCC3)n2)c(C)c1
InChIInChI=1S/C20H30N6/c1-4-25(5-2)17-10-11-18(16(3)14-17)22-19-15-21-24-20(23-19)26-12-8-6-7-9-13-26/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,23,24)
InChIKeyVISROKVKFCVHFJ-UHFFFAOYSA-N
XLogP4.15
TPSA57.18 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.50
LogP ≤ 54.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

4-N,4-N-diethyl-2-methyl-1-N-[3-(4-methylpiperazin-1-yl)-1,2,4-triazin-5-yl]benzene-1,4-diamine
CID 112946118
1-[4-[5-[4-(diethylamino)-2-methylanilino]-1,2,4-triazin-3-yl]piperazin-1-yl]ethanone
CID 112947157
4-[4-[4-(diethylamino)-2-methylanilino]-6-methylpyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112914804
4-N,4-N-diethyl-2-methyl-1-N-[5-(4-methylpiperazin-1-yl)-1,2,4-triazin-3-yl]benzene-1,4-diamine
CID 112945940
3-N-benzyl-5-N-[4-(diethylamino)-2-methylphenyl]-1,2,4-triazine-3,5-diamine
CID 112947851
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-[(4-methylphenyl)methyl]-1,2,4-triazine-3,5-diamine
CID 112948862
4-[4-[4-(diethylamino)-2-methylanilino]pyrimidin-2-yl]piperazine-1-carbaldehyde
CID 112888796
N-(3-chloro-4-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942109
5-N-[4-(diethylamino)-2-methylphenyl]-3-N-(2-methoxyphenyl)-1,2,4-triazine-3,5-diamine
CID 112967184
N-(3-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942079
3-[4-(diethylamino)-2-methylanilino]-4H-1,2,4-triazin-5-one
CID 136779233
N-(4-chloro-2-methoxy-5-methylphenyl)-3-piperidin-1-yl-1,2,4-triazin-5-amine
CID 112942174

Frequently Asked Questions

What is the IUPAC name of 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine (CID 112961452) is 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is CCN(CC)c1ccc(Nc2cnnc(N3CCCCCC3)n2)c(C)c1.
What is the InChIKey of 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
The InChIKey is VISROKVKFCVHFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N6/c1-4-25(5-2)17-10-11-18(16(3)14-17)22-19-15-21-24-20(23-19)26-12-8-6-7-9-13-26/h10-11,14-15H,4-9,12-13H2,1-3H3,(H,22,23,24).
What are the key properties of 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine?
1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine has a molecular weight of 354.50 g/mol, XLogP of 4.15, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[3-(azepan-1-yl)-1,2,4-triazin-5-yl]-4-N,4-N-diethyl-2-methylbenzene-1,4-diamine is sourced from PubChem (CID 112961452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).