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

C18H33IN4O — CID 111209315

IUPAC2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C18H32N4O.HI/c1-19-18(20-13-12-15-8-4-2-5-9-15)21-14-17(23)22-16-10-6-3-7-11-16;/h8,16H,2-7,9-14H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOAWBSWDEWKIUMO-UHFFFAOYSA-N
MW448.39 g/mol
LogP3.11
Rot. Bonds6

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

2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (PubChem CID 111209315) has the molecular formula C18H33IN4O and a molecular weight of 448.39 g/mol. Its IUPAC name is 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.

Molecular Properties

Compound Name2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
PubChem CID111209315
Molecular FormulaC18H33IN4O
Molecular Weight448.39 g/mol
Exact Mass448.17
IUPAC Name2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
SMILESC/N=C(\NCCC1=CCCCC1)NCC(=O)NC1CCCCC1.I
InChIInChI=1S/C18H32N4O.HI/c1-19-18(20-13-12-15-8-4-2-5-9-15)21-14-17(23)22-16-10-6-3-7-11-16;/h8,16H,2-7,9-14H2,1H3,(H,22,23)(H2,19,20,21);1H
InChIKeyOAWBSWDEWKIUMO-UHFFFAOYSA-N
XLogP3.11
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.39
LogP ≤ 53.11
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111209182
1-N-[2-(cyclohexen-1-yl)ethyl]-4-N-cyclohexylcyclohexane-1,4-dicarboxamide
CID 109146079
4-N-cycloheptyl-1-N-[2-(cyclohexen-1-yl)ethyl]cyclohexane-1,4-dicarboxamide
CID 109146382
N-cyclohexyl-2-[[N'-methyl-N-(2-piperidin-1-ylethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111417036
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
N-cyclohexyl-2-[[N-[2-(furan-2-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111356346
N-cyclohexyl-2-[[N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111214677
N-cyclohexyl-2-[[N-[2-(3-fluorophenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide;hydroiodide
CID 111396468
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-ethylsulfonylethyl)-2-methylguanidine;hydroiodide
CID 111208339
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018460
N-cyclohexyl-2-[(N-cyclopropyl-N'-methylcarbamimidoyl)amino]acetamide
CID 110934905

Frequently Asked Questions

What is the IUPAC name of 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The IUPAC name of 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide (CID 111209315) is 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide.
What is the SMILES notation for 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The canonical SMILES for 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide is C/N=C(\NCCC1=CCCCC1)NCC(=O)NC1CCCCC1.I.
What is the InChIKey of 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
The InChIKey is OAWBSWDEWKIUMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H32N4O.HI/c1-19-18(20-13-12-15-8-4-2-5-9-15)21-14-17(23)22-16-10-6-3-7-11-16;/h8,16H,2-7,9-14H2,1H3,(H,22,23)(H2,19,20,21);1H.
What are the key properties of 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide?
2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide has a molecular weight of 448.39 g/mol, XLogP of 3.11, 6 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide is sourced from PubChem (CID 111209315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).