2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

C17H21Cl2IN4O2 — CID 111198071

IUPAC2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(=O)NCc1ccco1.I
InChIInChI=1S/C17H20Cl2N4O2.HI/c1-2-20-17(22-9-12-5-6-13(18)8-15(12)19)23-11-16(24)21-10-14-4-3-7-25-14;/h3-8H,2,9-11H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyNTNKSQROUYUCLD-UHFFFAOYSA-N
MW511.19 g/mol
LogP3.58
Rot. Bonds7

About 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide

2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (PubChem CID 111198071) has the molecular formula C17H21Cl2IN4O2 and a molecular weight of 511.19 g/mol. Its IUPAC name is 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
PubChem CID111198071
Molecular FormulaC17H21Cl2IN4O2
Molecular Weight511.19 g/mol
Exact Mass510.01
IUPAC Name2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
SMILESCCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(=O)NCc1ccco1.I
InChIInChI=1S/C17H20Cl2N4O2.HI/c1-2-20-17(22-9-12-5-6-13(18)8-15(12)19)23-11-16(24)21-10-14-4-3-7-25-14;/h3-8H,2,9-11H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeyNTNKSQROUYUCLD-UHFFFAOYSA-N
XLogP3.58
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500511.19
LogP ≤ 53.58
H-Bond Donors ≤ 53
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'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111937629
2-[[N'-(1,3-benzodioxol-5-ylmethyl)-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111843523
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N,N-dimethylacetamide;hydroiodide
CID 111198375
2-[(4-chlorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 110938023
2-[[N-ethyl-N'-[[2-(trifluoromethoxy)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide
CID 111847779
2-[[5-chloro-2-(difluoromethoxy)phenyl]methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544328
2-[(4-bromo-2-fluorophenyl)methyl]-1-ethyl-3-(furan-2-ylmethyl)guanidine;hydroiodide
CID 111544430
1-ethyl-2,3-bis(furan-2-ylmethyl)guanidine
CID 110938014
2-[[N-[(4-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111130687
2-[[N-ethyl-N'-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]carbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide
CID 111413725
1-ethyl-3-(furan-2-ylmethyl)-2-(naphthalen-1-ylmethyl)guanidine;hydroiodide
CID 110938971
2-[(2,4-dichlorophenyl)methyl]-1-ethyl-3-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111198270

Frequently Asked Questions

What is the IUPAC name of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The IUPAC name of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide (CID 111198071) is 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide.
What is the SMILES notation for 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The canonical SMILES for 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is CCN/C(=N\Cc1ccc(Cl)cc1Cl)NCC(=O)NCc1ccco1.I.
What is the InChIKey of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
The InChIKey is NTNKSQROUYUCLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20Cl2N4O2.HI/c1-2-20-17(22-9-12-5-6-13(18)8-15(12)19)23-11-16(24)21-10-14-4-3-7-25-14;/h3-8H,2,9-11H2,1H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide?
2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide has a molecular weight of 511.19 g/mol, XLogP of 3.58, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N'-[(2,4-dichlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]-N-(furan-2-ylmethyl)acetamide;hydroiodide is sourced from PubChem (CID 111198071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).