N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

C16H30N4O — CID 111209182

IUPACN-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCC1=CCCCC1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H30N4O/c1-16(2,3)20-14(21)12-19-15(17-4)18-11-10-13-8-6-5-7-9-13/h8H,5-7,9-12H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyNZCCTRKXAHXYQI-UHFFFAOYSA-N
MW294.44 g/mol
LogP1.96
Rot. Bonds5

About N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide

N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (PubChem CID 111209182) has the molecular formula C16H30N4O and a molecular weight of 294.44 g/mol. Its IUPAC name is N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.

Molecular Properties

Compound NameN-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
PubChem CID111209182
Molecular FormulaC16H30N4O
Molecular Weight294.44 g/mol
Exact Mass294.24
IUPAC NameN-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
SMILESC/N=C(/NCCC1=CCCCC1)NCC(=O)NC(C)(C)C
InChIInChI=1S/C16H30N4O/c1-16(2,3)20-14(21)12-19-15(17-4)18-11-10-13-8-6-5-7-9-13/h8H,5-7,9-12H2,1-4H3,(H,20,21)(H2,17,18,19)
InChIKeyNZCCTRKXAHXYQI-UHFFFAOYSA-N
XLogP1.96
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.44
LogP ≤ 51.96
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': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]-N-cyclohexylacetamide;hydroiodide
CID 111209315
1-(2-tert-butylsulfinylethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 111828765
N'-tert-butyl-N-[2-(cyclohexen-1-yl)ethyl]oxamide
CID 2914644
1-(cyclobutylmethyl)-3-[2-(cyclohexen-1-yl)ethyl]-2-methylguanidine
CID 119130796
1-[2-(cyclohexen-1-yl)ethyl]-2-methyl-3-(2-methylpropyl)guanidine
CID 111178396
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]-3-(2-methoxyethyl)-2-methylguanidine;hydroiodide
CID 110941011
N-[2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]benzamide;hydroiodide
CID 111208397
N-tert-butyl-2-[[N-[2-(3,5-dimethylphenyl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide
CID 111649380
N-[3-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]propyl]benzamide
CID 111208755
ethyl 4-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]butanoate;hydroiodide
CID 111208241

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The IUPAC name of N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide (CID 111209182) is N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide.
What is the SMILES notation for N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The canonical SMILES for N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is C/N=C(/NCCC1=CCCCC1)NCC(=O)NC(C)(C)C.
What is the InChIKey of N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
The InChIKey is NZCCTRKXAHXYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H30N4O/c1-16(2,3)20-14(21)12-19-15(17-4)18-11-10-13-8-6-5-7-9-13/h8H,5-7,9-12H2,1-4H3,(H,20,21)(H2,17,18,19).
What are the key properties of N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide?
N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide has a molecular weight of 294.44 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-2-[[N-[2-(cyclohexen-1-yl)ethyl]-N'-methylcarbamimidoyl]amino]acetamide is sourced from PubChem (CID 111209182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).