N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

C17H34N4O — CID 111997485

IUPACN-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCC1CCCC(N/C(=N/C)NCCNC(=O)C(C)(C)C)C1
InChIInChI=1S/C17H34N4O/c1-6-13-8-7-9-14(12-13)21-16(18-5)20-11-10-19-15(22)17(2,3)4/h13-14H,6-12H2,1-5H3,(H,19,22)(H2,18,20,21)
InChIKeyZOCQCQDMLBBGHT-UHFFFAOYSA-N
MW310.49 g/mol
LogP2.28
Rot. Bonds5

About N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide

N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (PubChem CID 111997485) has the molecular formula C17H34N4O and a molecular weight of 310.49 g/mol. Its IUPAC name is N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
PubChem CID111997485
Molecular FormulaC17H34N4O
Molecular Weight310.49 g/mol
Exact Mass310.27
IUPAC NameN-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
SMILESCCC1CCCC(N/C(=N/C)NCCNC(=O)C(C)(C)C)C1
InChIInChI=1S/C17H34N4O/c1-6-13-8-7-9-14(12-13)21-16(18-5)20-11-10-19-15(22)17(2,3)4/h13-14H,6-12H2,1-5H3,(H,19,22)(H2,18,20,21)
InChIKeyZOCQCQDMLBBGHT-UHFFFAOYSA-N
XLogP2.28
TPSA65.52 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.49
LogP ≤ 52.28
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'}

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Related Compounds

N-[2-[[N-(1-cyclohexylpiperidin-4-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111998479
N-[2-[[N-(1-cyclopentylpyrrolidin-3-yl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide
CID 111919867
tert-butyl 3-[[N-[2-(2,2-dimethylpropanoylamino)ethyl]-N'-methylcarbamimidoyl]amino]piperidine-1-carboxylate;hydroiodide
CID 111993102
1-[2-(3,6-dihydro-2H-pyran-4-yl)ethyl]-3-(3-ethylcyclohexyl)-2-methylguanidine
CID 109395578
N-[2-[(N-cyclohexyl-N'-methylcarbamimidoyl)amino]ethyl]-2-cyclopentylacetamide;hydroiodide
CID 110958342
N-[2-[[N-(3-ethylsulfanylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2-methylpropanamide
CID 111997755
3-amino-N-(3-ethylcyclohexyl)-3-methylbutanamide
CID 64747634
N-[2-[(N-butyl-N'-methylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide
CID 111152372
N-[2-[[N-[1-(2-chlorophenyl)piperidin-3-yl]-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 111996044
N-[2-[(N,N'-dimethylcarbamimidoyl)amino]ethyl]-2,2-dimethylpropanamide;hydroiodide
CID 110930444
1-[(4-ethylcyclohexyl)methyl]-3-(3-ethylsulfinylcyclohexyl)-2-methylguanidine;hydroiodide
CID 109440066
2-[[ethylamino-[(3-ethylcyclohexyl)amino]methylidene]amino]-N,N-dimethylacetamide
CID 110041706

Frequently Asked Questions

What is the IUPAC name of N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide (CID 111997485) is N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is CCC1CCCC(N/C(=N/C)NCCNC(=O)C(C)(C)C)C1.
What is the InChIKey of N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
The InChIKey is ZOCQCQDMLBBGHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H34N4O/c1-6-13-8-7-9-14(12-13)21-16(18-5)20-11-10-19-15(22)17(2,3)4/h13-14H,6-12H2,1-5H3,(H,19,22)(H2,18,20,21).
What are the key properties of N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide?
N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide has a molecular weight of 310.49 g/mol, XLogP of 2.28, 5 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[N-(3-ethylcyclohexyl)-N'-methylcarbamimidoyl]amino]ethyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 111997485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).