N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

C19H29IN4O — CID 111208397

IUPACN-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1)NCCC1=CCCCC1.I
InChIInChI=1S/C19H28N4O.HI/c1-20-19(22-13-12-16-8-4-2-5-9-16)23-15-14-21-18(24)17-10-6-3-7-11-17;/h3,6-8,10-11H,2,4-5,9,12-15H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeySUZDXQPKZLPYOM-UHFFFAOYSA-N
MW456.37 g/mol
LogP3.09
Rot. Bonds7

About N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide

N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (PubChem CID 111208397) has the molecular formula C19H29IN4O and a molecular weight of 456.37 g/mol. Its IUPAC name is N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.

Molecular Properties

Compound NameN-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
PubChem CID111208397
Molecular FormulaC19H29IN4O
Molecular Weight456.37 g/mol
Exact Mass456.14
IUPAC NameN-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
SMILESC/N=C(/NCCNC(=O)c1ccccc1)NCCC1=CCCCC1.I
InChIInChI=1S/C19H28N4O.HI/c1-20-19(22-13-12-16-8-4-2-5-9-16)23-15-14-21-18(24)17-10-6-3-7-11-17;/h3,6-8,10-11H,2,4-5,9,12-15H2,1H3,(H,21,24)(H2,20,22,23);1H
InChIKeySUZDXQPKZLPYOM-UHFFFAOYSA-N
XLogP3.09
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.37
LogP ≤ 53.09
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111208755
3-[[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]methyl]-N-[2-(dimethylamino)ethyl]benzamide;hydroiodide
CID 111209113
N-[2-[[N'-methyl-N-(2-phenylethyl)carbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111136020
methyl 4-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzoate;hydroiodide
CID 111209012
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
N-[(2R)-1-[2-(cyclohexen-1-yl)ethylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 163343249
N-[6-[2-(cyclohexen-1-yl)ethylamino]-6-oxohexyl]benzamide
CID 110839487
1-[2-(cyclohexen-1-yl)ethyl]-3-[(2-fluorophenyl)methyl]-2-methylguanidine
CID 111209668
1-[2-(benzylsulfamoyl)ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine;hydroiodide
CID 111209457
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(thiophen-2-ylmethyl)guanidine;hydroiodide
CID 111208223
N-[2-(cyclohexen-1-yl)ethylcarbamothioyl]benzamide
CID 909201
1-[2-(cyclohexen-1-yl)ethyl]-3-(2-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The IUPAC name of N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide (CID 111208397) is N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide.
What is the SMILES notation for N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The canonical SMILES for N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is C/N=C(/NCCNC(=O)c1ccccc1)NCCC1=CCCCC1.I.
What is the InChIKey of N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
The InChIKey is SUZDXQPKZLPYOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O.HI/c1-20-19(22-13-12-16-8-4-2-5-9-16)23-15-14-21-18(24)17-10-6-3-7-11-17;/h3,6-8,10-11H,2,4-5,9,12-15H2,1H3,(H,21,24)(H2,20,22,23);1H.
What are the key properties of N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide?
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide has a molecular weight of 456.37 g/mol, XLogP of 3.09, 7 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide is sourced from PubChem (CID 111208397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).