2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide

C18H35N7O — CID 110035279

IUPAC2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCCn1ccnn1
InChIInChI=1S/C18H35N7O/c1-5-7-9-16(6-2)14-20-18(21-15-17(26)24(3)4)19-10-8-12-25-13-11-22-23-25/h11,13,16H,5-10,12,14-15H2,1-4H3,(H2,19,20,21)
InChIKeyUUINAWOKJJPGLW-UHFFFAOYSA-N
MW365.53 g/mol
LogP1.51
Rot. Bonds12

About 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide

2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide (PubChem CID 110035279) has the molecular formula C18H35N7O and a molecular weight of 365.53 g/mol. Its IUPAC name is 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide.

Molecular Properties

Compound Name2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
PubChem CID110035279
Molecular FormulaC18H35N7O
Molecular Weight365.53 g/mol
Exact Mass365.29
IUPAC Name2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
SMILESCCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCCn1ccnn1
InChIInChI=1S/C18H35N7O/c1-5-7-9-16(6-2)14-20-18(21-15-17(26)24(3)4)19-10-8-12-25-13-11-22-23-25/h11,13,16H,5-10,12,14-15H2,1-4H3,(H2,19,20,21)
InChIKeyUUINAWOKJJPGLW-UHFFFAOYSA-N
XLogP1.51
TPSA87.44 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.53
LogP ≤ 51.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-[[(2-ethylhexylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111365194
2-[[(2-ethylhexylamino)-(propylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111227438
2-[[(2-ethylhexylamino)-[2-(3-ethyl-1,2,4-triazol-4-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111517412
2-[[(4-ethoxybutylamino)-(2-ethylhexylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111363857
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110037157
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110034299
2-[[(2-ethylhexylamino)-(2-methoxyethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110941869
2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036712
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036707
2-[[(2-ethylhexylamino)-[2-(furan-2-yl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111354972
(2S)-2-amino-N-[3-(triazol-1-yl)propyl]hexanamide
CID 107146486
2-[[(3-ethoxypropylamino)-(3-pyrazol-1-ylpropylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111365777

Frequently Asked Questions

What is the IUPAC name of 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The IUPAC name of 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide (CID 110035279) is 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide.
What is the SMILES notation for 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The canonical SMILES for 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide is CCCCC(CC)CN/C(=N\CC(=O)N(C)C)NCCCn1ccnn1.
What is the InChIKey of 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
The InChIKey is UUINAWOKJJPGLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35N7O/c1-5-7-9-16(6-2)14-20-18(21-15-17(26)24(3)4)19-10-8-12-25-13-11-22-23-25/h11,13,16H,5-10,12,14-15H2,1-4H3,(H2,19,20,21).
What are the key properties of 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide?
2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide has a molecular weight of 365.53 g/mol, XLogP of 1.51, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide is sourced from PubChem (CID 110035279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).