2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

C17H29IN4O — CID 111492665

IUPAC2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1.I
InChIInChI=1S/C17H28N4O.HI/c1-6-14(2)19-17(18-12-16(22)20(3)4)21(5)13-15-10-8-7-9-11-15;/h7-11,14H,6,12-13H2,1-5H3,(H,18,19);1H
InChIKeyJLGYZQXMDISWAW-UHFFFAOYSA-N
MW432.35 g/mol
LogP2.57
Rot. Bonds6

About 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide

2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111492665) has the molecular formula C17H29IN4O and a molecular weight of 432.35 g/mol. Its IUPAC name is 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111492665
Molecular FormulaC17H29IN4O
Molecular Weight432.35 g/mol
Exact Mass432.14
IUPAC Name2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1.I
InChIInChI=1S/C17H28N4O.HI/c1-6-14(2)19-17(18-12-16(22)20(3)4)21(5)13-15-10-8-7-9-11-15;/h7-11,14H,6,12-13H2,1-5H3,(H,18,19);1H
InChIKeyJLGYZQXMDISWAW-UHFFFAOYSA-N
XLogP2.57
TPSA47.94 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.35
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-[[(butan-2-ylamino)-[(4-ethoxyphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110037608
2-[[(butan-2-ylamino)-[(2-chlorophenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110037725
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110044384
2-[[[(5-bromothiophen-2-yl)methyl-methylamino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide
CID 110038113
2-[[(butan-2-ylamino)-[methyl(2-thiophen-2-ylethyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110044385
2-[[[benzyl(methyl)amino]-(3-ethoxypropylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 110951579
2-[[(butan-2-ylamino)-[2-(2-fluorophenoxy)ethyl-methylamino]methylidene]amino]-N,N-dimethylacetamide
CID 110038523
2-[[[(3-chlorophenyl)methyl-methylamino]-(ethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111305994
2-[[(butan-2-ylamino)-(1-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111492138
2-[[ethylamino-[(4-ethylphenyl)methyl-methylamino]methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111283428
2-[[(butan-2-ylamino)-(2,2-diphenylethylamino)methylidene]amino]-N,N-dimethylacetamide
CID 111545375
2-[[(butan-2-ylamino)-[2-(3-chlorophenyl)ethylamino]methylidene]amino]-N,N-dimethylacetamide
CID 111545461

Frequently Asked Questions

What is the IUPAC name of 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide (CID 111492665) is 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N\CC(=O)N(C)C)N(C)Cc1ccccc1.I.
What is the InChIKey of 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is JLGYZQXMDISWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O.HI/c1-6-14(2)19-17(18-12-16(22)20(3)4)21(5)13-15-10-8-7-9-11-15;/h7-11,14H,6,12-13H2,1-5H3,(H,18,19);1H.
What are the key properties of 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 432.35 g/mol, XLogP of 2.57, 6 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[[benzyl(methyl)amino]-(butan-2-ylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111492665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).