N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide

C16H29IN4O2 — CID 111160628

IUPACN-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C16H28N4O2.HI/c1-3-5-6-7-10-19-16(17-4-2)20-12-11-18-15(21)14-9-8-13-22-14;/h8-9,13H,3-7,10-12H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyYPAKVEQUCCHIPH-UHFFFAOYSA-N
MW436.34 g/mol
LogP2.76
Rot. Bonds10

About N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide

N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide (PubChem CID 111160628) has the molecular formula C16H29IN4O2 and a molecular weight of 436.34 g/mol. Its IUPAC name is N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
PubChem CID111160628
Molecular FormulaC16H29IN4O2
Molecular Weight436.34 g/mol
Exact Mass436.13
IUPAC NameN-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
SMILESCCCCCC/N=C(\NCC)NCCNC(=O)c1ccco1.I
InChIInChI=1S/C16H28N4O2.HI/c1-3-5-6-7-10-19-16(17-4-2)20-12-11-18-15(21)14-9-8-13-22-14;/h8-9,13H,3-7,10-12H2,1-2H3,(H,18,21)(H2,17,19,20);1H
InChIKeyYPAKVEQUCCHIPH-UHFFFAOYSA-N
XLogP2.76
TPSA78.66 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.34
LogP ≤ 52.76
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-ethyl-N'-(4-methylpentyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 111943215
N-[2-[(N'-octylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111042780
N-[2-[[N-ethyl-N'-(2-methoxyethyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide
CID 110941120
N-[2-[[N-ethyl-N'-(3-methylbutyl)carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 110978304
N-[2-[[ethylamino-(heptan-2-ylamino)methylidene]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111195493
N-[2-[[N-ethyl-N'-[2-(3-fluorophenyl)ethyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111395330
N-[2-[[N'-(cyclopropylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111867575
N-[2-[[N'-[3-(4-bromo-2-fluorophenyl)propyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111604299
N-[2-[[N-ethyl-N'-[3-(2-methylbenzimidazol-1-yl)propyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111352047
N-[2-[[N'-[(2-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111173913
N-[2-[[N-ethyl-N'-[2-(furan-2-yl)-2-hydroxypropyl]carbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111672329
N-[2-[[N'-[2-(3,4-dimethoxyphenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]furan-2-carboxamide;hydroiodide
CID 111214314

Frequently Asked Questions

What is the IUPAC name of N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
The IUPAC name of N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide (CID 111160628) is N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide is CCCCCC/N=C(\NCC)NCCNC(=O)c1ccco1.I.
What is the InChIKey of N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
The InChIKey is YPAKVEQUCCHIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H28N4O2.HI/c1-3-5-6-7-10-19-16(17-4-2)20-12-11-18-15(21)14-9-8-13-22-14;/h8-9,13H,3-7,10-12H2,1-2H3,(H,18,21)(H2,17,19,20);1H.
What are the key properties of N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide?
N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide has a molecular weight of 436.34 g/mol, XLogP of 2.76, 10 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(N-ethyl-N'-hexylcarbamimidoyl)amino]ethyl]furan-2-carboxamide;hydroiodide is sourced from PubChem (CID 111160628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).