2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C15H26IN5O — CID 111494117

IUPAC2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N/Cc1ccccn1)NCC(=O)N(C)C.I
InChIInChI=1S/C15H25N5O.HI/c1-5-12(2)19-15(18-11-14(21)20(3)4)17-10-13-8-6-7-9-16-13;/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyNRYDWGKGXDOIJA-UHFFFAOYSA-N
MW419.31 g/mol
LogP1.62
Rot. Bonds6

About 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111494117) has the molecular formula C15H26IN5O and a molecular weight of 419.31 g/mol. Its IUPAC name is 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111494117
Molecular FormulaC15H26IN5O
Molecular Weight419.31 g/mol
Exact Mass419.12
IUPAC Name2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCC(C)N/C(=N/Cc1ccccn1)NCC(=O)N(C)C.I
InChIInChI=1S/C15H25N5O.HI/c1-5-12(2)19-15(18-11-14(21)20(3)4)17-10-13-8-6-7-9-16-13;/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19);1H
InChIKeyNRYDWGKGXDOIJA-UHFFFAOYSA-N
XLogP1.62
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.31
LogP ≤ 51.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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-[[N-butan-2-yl-N'-[(2-methylpyrazol-3-yl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545043
2-[[N-butan-2-yl-N'-[(4-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545389
2-[[N-butan-2-yl-N'-[(3-methylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111545029
2-[[N-[2-(4-methoxyphenyl)ethyl]-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111493945
2-[[N-butan-2-yl-N'-[(2,5-difluorophenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545078
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]acetamide
CID 111493950
N,N-dimethyl-2-[[N'-(pyridin-2-ylmethyl)-N-(1,2,3,4-tetrahydronaphthalen-2-yl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111494211
1-ethyl-3-propan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111123683
1-ethyl-3-heptan-2-yl-2-(pyridin-2-ylmethyl)guanidine
CID 111195830
2-[[N-butan-2-yl-N'-[[4-fluoro-2-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545082
2-[[N'-benzyl-N-(6-methylheptan-2-yl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111173455
2-[[N-butan-2-yl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111545364

Frequently Asked Questions

What is the IUPAC name of 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111494117) is 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCC(C)N/C(=N/Cc1ccccn1)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is NRYDWGKGXDOIJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25N5O.HI/c1-5-12(2)19-15(18-11-14(21)20(3)4)17-10-13-8-6-7-9-16-13;/h6-9,12H,5,10-11H2,1-4H3,(H2,17,18,19);1H.
What are the key properties of 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 419.31 g/mol, XLogP of 1.62, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-butan-2-yl-N'-(pyridin-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111494117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).