2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

C21H33N7O2 — CID 67365365

IUPAC2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.NCCCCC(N)C(=O)O
InChIInChI=1S/C15H19N5.C6H14N2O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;7-4-2-1-3-5(8)6(9)10/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;5H,1-4,7-8H2,(H,9,10)
InChIKeyCAZNWNJXQUHTDP-UHFFFAOYSA-N
MW415.54 g/mol
LogP1.44
Rot. Bonds10

About 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine

2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (PubChem CID 67365365) has the molecular formula C21H33N7O2 and a molecular weight of 415.54 g/mol. Its IUPAC name is 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.

Molecular Properties

Compound Name2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
PubChem CID67365365
Molecular FormulaC21H33N7O2
Molecular Weight415.54 g/mol
Exact Mass415.27
IUPAC Name2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
SMILESCN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.NCCCCC(N)C(=O)O
InChIInChI=1S/C15H19N5.C6H14N2O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;7-4-2-1-3-5(8)6(9)10/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;5H,1-4,7-8H2,(H,9,10)
InChIKeyCAZNWNJXQUHTDP-UHFFFAOYSA-N
XLogP1.44
TPSA139.08 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.54
LogP ≤ 51.44
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

bis(N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine);oxalic acid;hydrate
CID 67698373
N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine benzoate
CID 53403364
1-[3-[2-(dimethylamino)ethyl]-1H-indol-5-yl]-N-methylmethanesulfonamide;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 67085783
N-methyl-N-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]pyrrolidin-3-amine
CID 23283185
4-[4-(4-chlorophenyl)-4-hydroxypiperidin-1-yl]-1-(4-fluorophenyl)butan-1-one;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 118949706
N-[[1-(cyclohexylmethyl)azetidin-3-yl]methyl]-N-methyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine
CID 23283188
tert-butyl 3-[[ethyl-[2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]amino]methyl]azetidine-1-carboxylate;oxalic acid
CID 23283223
2-[2-[3-[2-(dimethylamino)ethyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-2-yl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]-N,N-dimethylethanamine
CID 131667422
N-[4-[2-piperazin-1-yl-5-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]pentyl]phenyl]acetamide
CID 67654291
2-[1-hydroxy-5-(1,2,4-triazol-1-ylmethyl)indol-3-yl]-N,N-dimethylethanamine
CID 91381656
3-[3-[4-[2-(4-fluorophenyl)propyl]piperazin-1-yl]propyl]-5-(1,2,4-triazol-1-ylmethyl)-1H-indole
CID 19610460
N,N-dimethyl-2-[1-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethyl]aniline
CID 67699734

Frequently Asked Questions

What is the IUPAC name of 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The IUPAC name of 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine (CID 67365365) is 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine.
What is the SMILES notation for 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The canonical SMILES for 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is CN(C)CCc1c[nH]c2ccc(Cn3cncn3)cc12.NCCCCC(N)C(=O)O.
What is the InChIKey of 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
The InChIKey is CAZNWNJXQUHTDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N5.C6H14N2O2/c1-19(2)6-5-13-8-17-15-4-3-12(7-14(13)15)9-20-11-16-10-18-20;7-4-2-1-3-5(8)6(9)10/h3-4,7-8,10-11,17H,5-6,9H2,1-2H3;5H,1-4,7-8H2,(H,9,10).
What are the key properties of 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine?
2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine has a molecular weight of 415.54 g/mol, XLogP of 1.44, 10 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-diaminohexanoic acid;N,N-dimethyl-2-[5-(1,2,4-triazol-1-ylmethyl)-1H-indol-3-yl]ethanamine is sourced from PubChem (CID 67365365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).