2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C17H24IN5O — CID 111365060

IUPAC2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc2cccnc12)NCC(=O)N(C)C.I
InChIInChI=1S/C17H23N5O.HI/c1-4-18-17(21-12-15(23)22(2)3)20-11-14-8-5-7-13-9-6-10-19-16(13)14;/h5-10H,4,11-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyDXFMSPIQIJBXJN-UHFFFAOYSA-N
MW441.32 g/mol
LogP2.00
Rot. Bonds5

About 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111365060) has the molecular formula C17H24IN5O and a molecular weight of 441.32 g/mol. Its IUPAC name is 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111365060
Molecular FormulaC17H24IN5O
Molecular Weight441.32 g/mol
Exact Mass441.10
IUPAC Name2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCN/C(=N\Cc1cccc2cccnc12)NCC(=O)N(C)C.I
InChIInChI=1S/C17H23N5O.HI/c1-4-18-17(21-12-15(23)22(2)3)20-11-14-8-5-7-13-9-6-10-19-16(13)14;/h5-10H,4,11-12H2,1-3H3,(H2,18,20,21);1H
InChIKeyDXFMSPIQIJBXJN-UHFFFAOYSA-N
XLogP2.00
TPSA69.62 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.32
LogP ≤ 52.00
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-ethyl-N'-[(2-ethylphenyl)methyl]carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111636503
1-ethyl-3-(2-ethylbutyl)-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111891520
1-(2-ethoxyethyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine
CID 111896417
1-(3-ethoxypropyl)-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111224230
1-ethyl-3-[(2-fluorophenyl)methyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111266314
1-ethyl-3-[2-[3-methoxypropyl(methyl)amino]ethyl]-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111651121
1-ethyl-3-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]-2-(quinolin-8-ylmethyl)guanidine
CID 111851948
1-ethyl-2-(quinolin-8-ylmethyl)-3-(2-thiophen-2-ylethyl)guanidine;hydroiodide
CID 111350257
1-ethyl-3-(2-methylcyclopropyl)-2-(quinolin-8-ylmethyl)guanidine
CID 111963065
1-ethyl-2-[(2-methylphenyl)methyl]-3-(2-quinolin-8-ylethyl)guanidine
CID 111359484
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-ethyl-2-(quinolin-8-ylmethyl)guanidine;hydroiodide
CID 111380236
2-[[N'-[[2-(dimethylamino)quinolin-4-yl]methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111775796

Frequently Asked Questions

What is the IUPAC name of 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111365060) is 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCN/C(=N\Cc1cccc2cccnc12)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is DXFMSPIQIJBXJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N5O.HI/c1-4-18-17(21-12-15(23)22(2)3)20-11-14-8-5-7-13-9-6-10-19-16(13)14;/h5-10H,4,11-12H2,1-3H3,(H2,18,20,21);1H.
What are the key properties of 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 441.32 g/mol, XLogP of 2.00, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-ethyl-N'-(quinolin-8-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111365060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).