2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide

C18H34N4O — CID 111739416

IUPAC2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)CC1CCCCC1)N1CCC(C)(C)C1
InChIInChI=1S/C18H34N4O/c1-18(2)9-12-22(14-18)17(19-3)21-11-10-20-16(23)13-15-7-5-4-6-8-15/h15H,4-14H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyLHQJVPKITUWLMH-UHFFFAOYSA-N
MW322.50 g/mol
LogP2.38
Rot. Bonds5

About 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide

2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide (PubChem CID 111739416) has the molecular formula C18H34N4O and a molecular weight of 322.50 g/mol. Its IUPAC name is 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide.

Molecular Properties

Compound Name2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
PubChem CID111739416
Molecular FormulaC18H34N4O
Molecular Weight322.50 g/mol
Exact Mass322.27
IUPAC Name2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
SMILESC/N=C(/NCCNC(=O)CC1CCCCC1)N1CCC(C)(C)C1
InChIInChI=1S/C18H34N4O/c1-18(2)9-12-22(14-18)17(19-3)21-11-10-20-16(23)13-15-7-5-4-6-8-15/h15H,4-14H2,1-3H3,(H,19,21)(H,20,23)
InChIKeyLHQJVPKITUWLMH-UHFFFAOYSA-N
XLogP2.38
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.50
LogP ≤ 52.38
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-[2-[(2-cyclohexylacetyl)amino]ethyl]-4-hydroxy-4-methylazepane-1-carboxamide
CID 122144324
N',3,3-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrrolidine-1-carboximidamide
CID 111739770
N',3,3-trimethyl-N-(2-piperidin-1-ylethyl)pyrrolidine-1-carboximidamide;hydroiodide
CID 111739653
N',3,3-trimethyl-N-[2-(2-methylpiperidin-1-yl)ethyl]pyrrolidine-1-carboximidamide;hydroiodide
CID 111739769
2-cyclohexyl-N-[2-[[C-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide
CID 111269623
N',3,3-trimethyl-N-[4-(2-methylpiperidin-1-yl)butyl]pyrrolidine-1-carboximidamide
CID 111738065
tert-butyl N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]carbamate;hydroiodide
CID 111738261
2-cyclohexyl-N-[2-[(N'-methyl-N-propan-2-ylcarbamimidoyl)amino]ethyl]acetamide
CID 111127424
N-(2-ethylsulfonylethyl)-N',3,3-trimethylpyrrolidine-1-carboximidamide;hydroiodide
CID 111740243
N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110958342
N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]-2-(3-fluorophenyl)acetamide
CID 111739446
N-[2-[[N-[3-(azepan-1-yl)propyl]-N'-methylcarbamimidoyl]amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 111324449

Frequently Asked Questions

What is the IUPAC name of 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
The IUPAC name of 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide (CID 111739416) is 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide.
What is the SMILES notation for 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
The canonical SMILES for 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide is C/N=C(/NCCNC(=O)CC1CCCCC1)N1CCC(C)(C)C1.
What is the InChIKey of 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
The InChIKey is LHQJVPKITUWLMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H34N4O/c1-18(2)9-12-22(14-18)17(19-3)21-11-10-20-16(23)13-15-7-5-4-6-8-15/h15H,4-14H2,1-3H3,(H,19,21)(H,20,23).
What are the key properties of 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide?
2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide has a molecular weight of 322.50 g/mol, XLogP of 2.38, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-N-[2-[[C-(3,3-dimethylpyrrolidin-1-yl)-N-methylcarbonimidoyl]amino]ethyl]acetamide is sourced from PubChem (CID 111739416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).