2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

C16H24ClF2IN4O2 — CID 111983980

IUPAC2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(=O)N(C)C.I
InChIInChI=1S/C16H23ClF2N4O2.HI/c1-4-7-20-16(22-10-14(24)23(2)3)21-9-11-8-12(17)5-6-13(11)25-15(18)19;/h5-6,8,15H,4,7,9-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyYZWZPJDENLNWIG-UHFFFAOYSA-N
MW504.75 g/mol
LogP3.09
Rot. Bonds8

About 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide

2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (PubChem CID 111983980) has the molecular formula C16H24ClF2IN4O2 and a molecular weight of 504.75 g/mol. Its IUPAC name is 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
PubChem CID111983980
Molecular FormulaC16H24ClF2IN4O2
Molecular Weight504.75 g/mol
Exact Mass504.06
IUPAC Name2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
SMILESCCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(=O)N(C)C.I
InChIInChI=1S/C16H23ClF2N4O2.HI/c1-4-7-20-16(22-10-14(24)23(2)3)21-9-11-8-12(17)5-6-13(11)25-15(18)19;/h5-6,8,15H,4,7,9-10H2,1-3H3,(H2,20,21,22);1H
InChIKeyYZWZPJDENLNWIG-UHFFFAOYSA-N
XLogP3.09
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.75
LogP ≤ 53.09
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'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-(oxan-2-ylmethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110033435
2-[[N'-[[2-(difluoromethoxy)-5-methylphenyl]methyl]-N-(2-methylsulfanylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045779
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-propylguanidine
CID 111758075
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-methylpropyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045958
2-[[N'-[(3-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111768396
2-[[N'-[(4-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111766187
methyl 6-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-ethylcarbamimidoyl]amino]hexanoate;hydroiodide
CID 111709206
2-[[N'-[[2-(difluoromethoxy)phenyl]methyl]-N-(3-ethoxypropyl)carbamimidoyl]amino]-N,N-dimethylacetamide
CID 111364859
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(2-oxo-2-piperidin-1-ylethyl)guanidine
CID 111708867
2-[[N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]-N-(2-thiophen-2-ylethyl)carbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 110045994
2-[[N'-[(2-chlorophenyl)methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide
CID 111768195
2-[[N-butan-2-yl-N'-[[2-(difluoromethoxy)-5-methoxyphenyl]methyl]carbamimidoyl]amino]-N,N-dimethylacetamide
CID 110045993

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The IUPAC name of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide (CID 111983980) is 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is CCCN/C(=N\Cc1cc(Cl)ccc1OC(F)F)NCC(=O)N(C)C.I.
What is the InChIKey of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
The InChIKey is YZWZPJDENLNWIG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23ClF2N4O2.HI/c1-4-7-20-16(22-10-14(24)23(2)3)21-9-11-8-12(17)5-6-13(11)25-15(18)19;/h5-6,8,15H,4,7,9-10H2,1-3H3,(H2,20,21,22);1H.
What are the key properties of 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide?
2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide has a molecular weight of 504.75 g/mol, XLogP of 3.09, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-N-propylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide is sourced from PubChem (CID 111983980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).