3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

C22H36N4O — CID 111668574

IUPAC3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC1CCCCC1C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H36N4O/c1-5-23-22(25-16-20-11-7-6-9-17(20)2)24-14-13-18-10-8-12-19(15-18)21(27)26(3)4/h8,10,12,15,17,20H,5-7,9,11,13-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyAUGYQPGDYCYQCU-UHFFFAOYSA-N
MW372.56 g/mol
LogP3.31
Rot. Bonds7

About 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide

3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (PubChem CID 111668574) has the molecular formula C22H36N4O and a molecular weight of 372.56 g/mol. Its IUPAC name is 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.

Molecular Properties

Compound Name3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
PubChem CID111668574
Molecular FormulaC22H36N4O
Molecular Weight372.56 g/mol
Exact Mass372.29
IUPAC Name3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
SMILESCCN/C(=N\CC1CCCCC1C)NCCc1cccc(C(=O)N(C)C)c1
InChIInChI=1S/C22H36N4O/c1-5-23-22(25-16-20-11-7-6-9-17(20)2)24-14-13-18-10-8-12-19(15-18)21(27)26(3)4/h8,10,12,15,17,20H,5-7,9,11,13-14,16H2,1-4H3,(H2,23,24,25)
InChIKeyAUGYQPGDYCYQCU-UHFFFAOYSA-N
XLogP3.31
TPSA56.73 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.56
LogP ≤ 53.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[2-[[N-ethyl-N'-[(4-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668577
3-[2-[[N'-[2-[cyclohexyl(methyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668019
3-[2-[[N-ethyl-N'-[(1-hydroxycyclopentyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111987569
3-[2-[[N-ethyl-N'-[2-(2-methylpiperidin-1-yl)ethyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111669269
3-[2-[[N'-[2-[cyclopropyl(ethyl)amino]ethyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669030
3-[2-[[N'-[3-[cyclohexyl(methyl)amino]propyl]-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111668021
3-[2-[[N-ethyl-N'-(2-phenylethyl)carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669888
3-[2-[[N'-(3-cyclohexyloxypropyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide;hydroiodide
CID 111667885
3-[2-[[[2-(3,5-dichlorophenyl)ethylamino]-(ethylamino)methylidene]amino]ethyl]-N,N-dimethylbenzamide
CID 111670420
3-[2-[[N'-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-ethylcarbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111670260
3-[2-[[N-ethyl-N'-[(1-ethylcyclobutyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 109469223
3-[2-[[N-ethyl-N'-[4-(4-methylpiperidin-1-yl)butyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide
CID 111669644

Frequently Asked Questions

What is the IUPAC name of 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The IUPAC name of 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide (CID 111668574) is 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide.
What is the SMILES notation for 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The canonical SMILES for 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is CCN/C(=N\CC1CCCCC1C)NCCc1cccc(C(=O)N(C)C)c1.
What is the InChIKey of 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
The InChIKey is AUGYQPGDYCYQCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O/c1-5-23-22(25-16-20-11-7-6-9-17(20)2)24-14-13-18-10-8-12-19(15-18)21(27)26(3)4/h8,10,12,15,17,20H,5-7,9,11,13-14,16H2,1-4H3,(H2,23,24,25).
What are the key properties of 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide?
3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide has a molecular weight of 372.56 g/mol, XLogP of 3.31, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[2-[[N-ethyl-N'-[(2-methylcyclohexyl)methyl]carbamimidoyl]amino]ethyl]-N,N-dimethylbenzamide is sourced from PubChem (CID 111668574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).