2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

C17H26ClIN4O2 — CID 109383097

IUPAC2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)N(C)CC1CCOC1.I
InChIInChI=1S/C17H25ClN4O2.HI/c1-19-17(22(2)11-13-7-10-24-12-13)21-9-8-20-16(23)14-5-3-4-6-15(14)18;/h3-6,13H,7-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyUPIDEHHFGOCHBT-UHFFFAOYSA-N
MW480.78 g/mol
LogP2.23
Rot. Bonds6

About 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide

2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 109383097) has the molecular formula C17H26ClIN4O2 and a molecular weight of 480.78 g/mol. Its IUPAC name is 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound Name2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID109383097
Molecular FormulaC17H26ClIN4O2
Molecular Weight480.78 g/mol
Exact Mass480.08
IUPAC Name2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1Cl)N(C)CC1CCOC1.I
InChIInChI=1S/C17H25ClN4O2.HI/c1-19-17(22(2)11-13-7-10-24-12-13)21-9-8-20-16(23)14-5-3-4-6-15(14)18;/h3-6,13H,7-12H2,1-2H3,(H,19,21)(H,20,23);1H
InChIKeyUPIDEHHFGOCHBT-UHFFFAOYSA-N
XLogP2.23
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.78
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

3-[2-(2-chlorophenoxy)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382189
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 109385399
N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 109382398
1,2-dimethyl-1-(oxolan-3-ylmethyl)-3-(3-phenoxypropyl)guanidine;hydroiodide
CID 109382355
1,2-dimethyl-3-[3-(N-methylanilino)propyl]-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383919
3-[3-[benzyl(methyl)amino]butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109384470
3-[4-(4-benzylpiperazin-1-yl)butyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109382419
3-[2-(tert-butylamino)ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386506
3-[(2-fluorophenyl)methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine
CID 109383944
3-[2-[(3,5-dichloro-2-pyridinyl)amino]ethyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109386014
3-(2,2-dimethyl-3-phenylpropyl)-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109381413
3-[[2-(4-chlorophenyl)phenyl]methyl]-1,2-dimethyl-1-(oxolan-3-ylmethyl)guanidine;hydroiodide
CID 109383169

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 109383097) is 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccccc1Cl)N(C)CC1CCOC1.I.
What is the InChIKey of 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is UPIDEHHFGOCHBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25ClN4O2.HI/c1-19-17(22(2)11-13-7-10-24-12-13)21-9-8-20-16(23)14-5-3-4-6-15(14)18;/h3-6,13H,7-12H2,1-2H3,(H,19,21)(H,20,23);1H.
What are the key properties of 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide?
2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 480.78 g/mol, XLogP of 2.23, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[2-[[N,N'-dimethyl-N-(oxolan-3-ylmethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 109383097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).