3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide

C20H24N8O2 — CID 59153726

IUPAC3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide
SMILESNCc1cccc(CNC(=O)C2=NNC(C(=O)NCc3cccc(CN)c3)=NN2)c1
InChIInChI=1S/C20H24N8O2/c21-9-13-3-1-5-15(7-13)11-23-19(29)17-25-27-18(28-26-17)20(30)24-12-16-6-2-4-14(8-16)10-22/h1-8H,9-12,21-22H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)
InChIKeyRSCYHIHXWXQQCU-UHFFFAOYSA-N
MW408.47 g/mol
LogP-0.64
Rot. Bonds8

About 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide

3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide (PubChem CID 59153726) has the molecular formula C20H24N8O2 and a molecular weight of 408.47 g/mol. Its IUPAC name is 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide.

Molecular Properties

Compound Name3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide
PubChem CID59153726
Molecular FormulaC20H24N8O2
Molecular Weight408.47 g/mol
Exact Mass408.20
IUPAC Name3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide
SMILESNCc1cccc(CNC(=O)C2=NNC(C(=O)NCc3cccc(CN)c3)=NN2)c1
InChIInChI=1S/C20H24N8O2/c21-9-13-3-1-5-15(7-13)11-23-19(29)17-25-27-18(28-26-17)20(30)24-12-16-6-2-4-14(8-16)10-22/h1-8H,9-12,21-22H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28)
InChIKeyRSCYHIHXWXQQCU-UHFFFAOYSA-N
XLogP-0.64
TPSA159.02 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500408.47
LogP ≤ 5-0.64
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

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Related Compounds

3-amino-N-[[3-(aminomethyl)phenyl]methyl]propanamide;dihydrochloride
CID 138011978
N-[[3-(aminomethyl)phenyl]methyl]benzamide;vanadium;hydroxide;hydrate
CID 25062030
4-(aminomethyl)-N-[[3-(hydroxymethyl)phenyl]methyl]benzamide
CID 103796375
1-[[3-(aminomethyl)phenyl]methyl]-3-(cyanomethyl)urea
CID 108864734
N-[[3-(aminomethyl)phenyl]methyl]-3-ethyl-1-methylpyrazole-5-carboxamide
CID 66120501
(2S)-2-amino-N-[[3-(aminomethyl)phenyl]methyl]-4-phenylbutanamide;dihydrochloride
CID 138011974
methyl 6-[(4-aminophenyl)methylcarbamoyl]-1,4-dihydro-1,2,4,5-tetrazine-3-carboxylate
CID 59153878
N-[[3-(aminomethyl)phenyl]methyl]propanamide;vanadium;hydrate
CID 25061500
N-[[3-(aminomethyl)phenyl]methyl]-2-hydroxy-4-methylbenzamide
CID 43589395
1-[[3-(aminomethyl)phenyl]methyl]-3-tert-butylurea
CID 43589459
N'-[[3-(aminomethyl)phenyl]methyl]-N-[(4-methylphenyl)methyl]oxamide
CID 108518093
ethane;ethyl N-[[3-(aminomethyl)phenyl]methyl]carbamate
CID 142192151

Frequently Asked Questions

What is the IUPAC name of 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide?
The IUPAC name of 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide (CID 59153726) is 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide.
What is the SMILES notation for 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide?
The canonical SMILES for 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide is NCc1cccc(CNC(=O)C2=NNC(C(=O)NCc3cccc(CN)c3)=NN2)c1.
What is the InChIKey of 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide?
The InChIKey is RSCYHIHXWXQQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N8O2/c21-9-13-3-1-5-15(7-13)11-23-19(29)17-25-27-18(28-26-17)20(30)24-12-16-6-2-4-14(8-16)10-22/h1-8H,9-12,21-22H2,(H,23,29)(H,24,30)(H,25,26)(H,27,28).
What are the key properties of 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide?
3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide has a molecular weight of 408.47 g/mol, XLogP of -0.64, 8 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-N,6-N-bis[[3-(aminomethyl)phenyl]methyl]-1,4-dihydro-1,2,4,5-tetrazine-3,6-dicarboxamide is sourced from PubChem (CID 59153726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).