N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

C19H30IN5O — CID 111208445

IUPACN-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCCCC1)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C19H29N5O.HI/c1-2-21-19(23-12-10-16-7-4-3-5-8-16)24-14-13-22-18(25)17-9-6-11-20-15-17;/h6-7,9,11,15H,2-5,8,10,12-14H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyFMIHJNYTDSPSJR-UHFFFAOYSA-N
MW471.39 g/mol
LogP2.88
Rot. Bonds8

About N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide

N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (PubChem CID 111208445) has the molecular formula C19H30IN5O and a molecular weight of 471.39 g/mol. Its IUPAC name is N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
PubChem CID111208445
Molecular FormulaC19H30IN5O
Molecular Weight471.39 g/mol
Exact Mass471.15
IUPAC NameN-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
SMILESCCN/C(=N\CCC1=CCCCC1)NCCNC(=O)c1cccnc1.I
InChIInChI=1S/C19H29N5O.HI/c1-2-21-19(23-12-10-16-7-4-3-5-8-16)24-14-13-22-18(25)17-9-6-11-20-15-17;/h6-7,9,11,15H,2-5,8,10,12-14H2,1H3,(H,22,25)(H2,21,23,24);1H
InChIKeyFMIHJNYTDSPSJR-UHFFFAOYSA-N
XLogP2.88
TPSA78.41 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.39
LogP ≤ 52.88
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[2-(cyclohexen-1-yl)ethyl]pyridine-3-carboxamide;hydrochloride
CID 110755256
N-[2-[[N'-[2-(2-chlorophenyl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111883050
N-[2-[[N-ethyl-N'-[2-(4-methoxyphenyl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111170543
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-2-(4-fluorophenyl)acetamide;hydroiodide
CID 111209649
N-[2-[[N'-[2-[3-(dimethylcarbamoyl)phenyl]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111669697
N-[2-[[N-ethyl-N'-(2-oxo-2-pyrrolidin-1-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111929650
N-[2-[[N'-[(4-chlorophenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111131763
N-[2-[[N-ethyl-N'-[2-(1H-indol-3-yl)ethyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 110995564
N-[2-[[N-ethyl-N'-(2-morpholin-4-ylethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide
CID 111187375
N-[2-[[N-ethyl-N'-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111393804
N-[2-[[N-ethyl-N'-(oxolan-2-ylmethyl)carbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111138704
N-[2-[[ethylamino-(2-phenoxyethylamino)methylidene]amino]ethyl]pyridine-3-carboxamide;hydroiodide
CID 111004866

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The IUPAC name of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide (CID 111208445) is N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide.
What is the SMILES notation for N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The canonical SMILES for N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is CCN/C(=N\CCC1=CCCCC1)NCCNC(=O)c1cccnc1.I.
What is the InChIKey of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
The InChIKey is FMIHJNYTDSPSJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N5O.HI/c1-2-21-19(23-12-10-16-7-4-3-5-8-16)24-14-13-22-18(25)17-9-6-11-20-15-17;/h6-7,9,11,15H,2-5,8,10,12-14H2,1H3,(H,22,25)(H2,21,23,24);1H.
What are the key properties of N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide?
N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide has a molecular weight of 471.39 g/mol, XLogP of 2.88, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N'-[2-(cyclohexen-1-yl)ethyl]-N-ethylcarbamimidoyl]amino]ethyl]pyridine-3-carboxamide;hydroiodide is sourced from PubChem (CID 111208445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).