N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

C17H22ClIN4O2 — CID 111173913

IUPACN-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C17H21ClN4O2.HI/c1-2-19-17(22-12-13-6-3-4-7-14(13)18)21-10-9-20-16(23)15-8-5-11-24-15;/h3-8,11H,2,9-10,12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyHHAANNHDTRYPFL-UHFFFAOYSA-N
MW476.75 g/mol
LogP3.04
Rot. Bonds7

About N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111173913) has the molecular formula C17H22ClIN4O2 and a molecular weight of 476.75 g/mol. Its IUPAC name is N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111173913
Molecular FormulaC17H22ClIN4O2
Molecular Weight476.75 g/mol
Exact Mass476.05
IUPAC NameN-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCN/C(=N\Cc1ccccc1Cl)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C17H21ClN4O2.HI/c1-2-19-17(22-12-13-6-3-4-7-14(13)18)21-10-9-20-16(23)15-8-5-11-24-15;/h3-8,11H,2,9-10,12H2,1H3,(H,20,23)(H2,19,21,22);1H
InChIKeyHHAANNHDTRYPFL-UHFFFAOYSA-N
XLogP3.04
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.75
LogP ≤ 53.04
H-Bond Donors ≤ 53
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

N-[2-[[N-[(2-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111174405
2-[(2-chlorophenyl)methyl]-1,3-diethylguanidine;hydroiodide
CID 110924859
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111174830
N-[2-[[N'-[(2,4-dimethylphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111938261
N-[2-[[N-ethyl-N'-[[4-(trifluoromethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111420326
N-[3-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]benzamide
CID 111175497
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
N-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111867575
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111160628
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110978304
N-[2-[[N-ethyl-N'-(2-methyl-2-phenylpropyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111948380

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111173913) is N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is CCN/C(=N\Cc1ccccc1Cl)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is HHAANNHDTRYPFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O2.HI/c1-2-19-17(22-12-13-6-3-4-7-14(13)18)21-10-9-20-16(23)15-8-5-11-24-15;/h3-8,11H,2,9-10,12H2,1H3,(H,20,23)(H2,19,21,22);1H.
What are the key properties of N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 476.75 g/mol, XLogP of 3.04, 7 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111173913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).