N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide

C20H32N8O — CID 110034299

IUPACN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCCCn1ccnn1
InChIInChI=1S/C20H32N8O/c1-26(2)19(29)17-23-20(22-12-8-15-28-16-13-24-25-28)21-11-7-14-27(3)18-9-5-4-6-10-18/h4-6,9-10,13,16H,7-8,11-12,14-15,17H2,1-3H3,(H2,21,22,23)
InChIKeyDUUWUEINXMYRNP-UHFFFAOYSA-N
MW400.53 g/mol
LogP0.82
Rot. Bonds11

About N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide (PubChem CID 110034299) has the molecular formula C20H32N8O and a molecular weight of 400.53 g/mol. Its IUPAC name is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide.

Molecular Properties

Compound NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
PubChem CID110034299
Molecular FormulaC20H32N8O
Molecular Weight400.53 g/mol
Exact Mass400.27
IUPAC NameN,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
SMILESCN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCCCn1ccnn1
InChIInChI=1S/C20H32N8O/c1-26(2)19(29)17-23-20(22-12-8-15-28-16-13-24-25-28)21-11-7-14-27(3)18-9-5-4-6-10-18/h4-6,9-10,13,16H,7-8,11-12,14-15,17H2,1-3H3,(H2,21,22,23)
InChIKeyDUUWUEINXMYRNP-UHFFFAOYSA-N
XLogP0.82
TPSA90.68 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.53
LogP ≤ 50.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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

N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(3-pyrazol-1-ylpropylamino)methylidene]amino]acetamide
CID 111365781
2-[[[2-(4-methoxyphenyl)ethylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110036707
N,N-dimethyl-2-[[(3-morpholin-4-ylpropylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide
CID 110037157
2-[[(4-ethoxybutylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111366089
2-[[(cyclopropylmethylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111364292
2-[[(cyclopentylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110036712
2-[[(2-ethylhexylamino)-[3-(triazol-1-yl)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110035279
2-[[(cyclopent-3-en-1-ylamino)-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110047193
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-propan-2-yloxybutylamino)methylidene]amino]acetamide;hydroiodide
CID 110033782
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-(4-methylsulfonylbutan-2-ylamino)methylidene]amino]acetamide
CID 110047628
2-[[[(4,5-dimethyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111363972
2-[[[(5-tert-butyl-1,3-oxazol-2-yl)methylamino]-[3-(N-methylanilino)propylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111593085

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide?
The IUPAC name of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide (CID 110034299) is N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide.
What is the SMILES notation for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide?
The canonical SMILES for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide is CN(C)C(=O)C/N=C(/NCCCN(C)c1ccccc1)NCCCn1ccnn1.
What is the InChIKey of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide?
The InChIKey is DUUWUEINXMYRNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N8O/c1-26(2)19(29)17-23-20(22-12-8-15-28-16-13-24-25-28)21-11-7-14-27(3)18-9-5-4-6-10-18/h4-6,9-10,13,16H,7-8,11-12,14-15,17H2,1-3H3,(H2,21,22,23).
What are the key properties of N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide?
N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide has a molecular weight of 400.53 g/mol, XLogP of 0.82, 11 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-2-[[[3-(N-methylanilino)propylamino]-[3-(triazol-1-yl)propylamino]methylidene]amino]acetamide is sourced from PubChem (CID 110034299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).