4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline

C20H25N7 — CID 165134863

IUPAC4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline
SMILESNc1ccc(C2=NNC(c3ccc(N)c(CN4CCCCC4)c3)=NN2)cc1
InChIInChI=1S/C20H25N7/c21-17-7-4-14(5-8-17)19-23-25-20(26-24-19)15-6-9-18(22)16(12-15)13-27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13,21-22H2,(H,23,24)(H,25,26)
InChIKeyZFYKWHXGWKUICJ-UHFFFAOYSA-N
MW363.47 g/mol
LogP2.05
Rot. Bonds4

About 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline

4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline (PubChem CID 165134863) has the molecular formula C20H25N7 and a molecular weight of 363.47 g/mol. Its IUPAC name is 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline.

Molecular Properties

Compound Name4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline
PubChem CID165134863
Molecular FormulaC20H25N7
Molecular Weight363.47 g/mol
Exact Mass363.22
IUPAC Name4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline
SMILESNc1ccc(C2=NNC(c3ccc(N)c(CN4CCCCC4)c3)=NN2)cc1
InChIInChI=1S/C20H25N7/c21-17-7-4-14(5-8-17)19-23-25-20(26-24-19)15-6-9-18(22)16(12-15)13-27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13,21-22H2,(H,23,24)(H,25,26)
InChIKeyZFYKWHXGWKUICJ-UHFFFAOYSA-N
XLogP2.05
TPSA104.06 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.47
LogP ≤ 52.05
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_anil(14)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

4-(pyrrolidin-1-ylmethyl)benzene-1,3-diamine;hydrochloride
CID 22328120
4-(azacyclododec-1-ylmethyl)aniline
CID 70405299
ethane;3-[4-(piperidin-1-ylmethyl)phenyl]-6-(trifluoromethyl)-1,4-dihydro-1,2,4,5-tetrazine
CID 165134884
4-(azepan-1-ylmethyl)-3-chloroaniline
CID 28721850
4-[2-(piperidin-1-ylmethyl)-1,3-thiazol-4-yl]aniline
CID 70524977
4-(azepan-1-ylmethyl)pyridin-3-amine
CID 117212629
4-fluoro-2-[(4-piperidin-1-ylpiperidin-1-yl)methyl]aniline
CID 61216485
2,4,6-tris(piperidin-1-ylmethyl)benzene-1,3-diamine
CID 139658951
4-amino-2-(azetidin-1-ylmethyl)phenol
CID 130546739
1-[(2-amino-5-fluorophenyl)methyl]-4-methylazepan-4-ol
CID 107403847
3-(azepan-1-ylmethyl)-1-methylindol-5-amine
CID 68608626
4-(morpholin-4-ylmethyl)aniline;4-(piperidin-1-ylmethyl)aniline
CID 159454325

Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline?
The IUPAC name of 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline (CID 165134863) is 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline.
What is the SMILES notation for 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline?
The canonical SMILES for 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline is Nc1ccc(C2=NNC(c3ccc(N)c(CN4CCCCC4)c3)=NN2)cc1.
What is the InChIKey of 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline?
The InChIKey is ZFYKWHXGWKUICJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N7/c21-17-7-4-14(5-8-17)19-23-25-20(26-24-19)15-6-9-18(22)16(12-15)13-27-10-2-1-3-11-27/h4-9,12H,1-3,10-11,13,21-22H2,(H,23,24)(H,25,26).
What are the key properties of 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline?
4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline has a molecular weight of 363.47 g/mol, XLogP of 2.05, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-aminophenyl)-1,4-dihydro-1,2,4,5-tetrazin-3-yl]-2-(piperidin-1-ylmethyl)aniline is sourced from PubChem (CID 165134863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).