1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

C20H38IN5O — CID 111209605

IUPAC1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCC1=CCCCC1.I
InChIInChI=1S/C20H37N5O.HI/c1-22-20(24-13-9-17-7-3-2-4-8-17)23-12-5-6-14-25-15-10-18(11-16-25)19(21)26;/h7,18H,2-6,8-16H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyADLMUCOPOGFREJ-UHFFFAOYSA-N
MW491.46 g/mol
LogP2.64
Rot. Bonds9

About 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide

1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (PubChem CID 111209605) has the molecular formula C20H38IN5O and a molecular weight of 491.46 g/mol. Its IUPAC name is 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.

Molecular Properties

Compound Name1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
PubChem CID111209605
Molecular FormulaC20H38IN5O
Molecular Weight491.46 g/mol
Exact Mass491.21
IUPAC Name1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
SMILESC/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCC1=CCCCC1.I
InChIInChI=1S/C20H37N5O.HI/c1-22-20(24-13-9-17-7-3-2-4-8-17)23-12-5-6-14-25-15-10-18(11-16-25)19(21)26;/h7,18H,2-6,8-16H2,1H3,(H2,21,26)(H2,22,23,24);1H
InChIKeyADLMUCOPOGFREJ-UHFFFAOYSA-N
XLogP2.64
TPSA82.75 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.46
LogP ≤ 52.64
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

1-[2-[4-(cyclobutanecarbonyl)piperazin-1-yl]ethyl]-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111567069
1-[4-[[N'-methyl-N-(3-phenylpropyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111200077
1-[4-[(N'-methyl-N-pentylcarbamimidoyl)amino]butyl]piperidine-4-carboxamide
CID 111129273
1-[4-[[N'-methyl-N-[(4-methylphenyl)methyl]carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111245354
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(1-propylpiperidin-4-yl)guanidine;hydroiodide
CID 111018460
1-[4-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111397521
1-(2-amino-2-oxoethyl)-N-[2-(cyclohexen-1-yl)ethyl]piperidine-4-carboxamide
CID 16909150
1-[4-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111005066
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241
1-[4-[[N-[3-(2-methoxyethoxy)propyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide
CID 111405435
1-[4-[[N-[(3-chlorophenyl)methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111176425
1-[4-[[N-[[1-(dimethylcarbamoyl)cyclopentyl]methyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide
CID 111571220

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The IUPAC name of 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide (CID 111209605) is 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide.
What is the SMILES notation for 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The canonical SMILES for 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is C/N=C(/NCCCCN1CCC(C(N)=O)CC1)NCCC1=CCCCC1.I.
What is the InChIKey of 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
The InChIKey is ADLMUCOPOGFREJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H37N5O.HI/c1-22-20(24-13-9-17-7-3-2-4-8-17)23-12-5-6-14-25-15-10-18(11-16-25)19(21)26;/h7,18H,2-6,8-16H2,1H3,(H2,21,26)(H2,22,23,24);1H.
What are the key properties of 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide?
1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide has a molecular weight of 491.46 g/mol, XLogP of 2.64, 9 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butyl]piperidine-4-carboxamide;hydroiodide is sourced from PubChem (CID 111209605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).