N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide

C22H36N4O2 — CID 111397171

IUPACN-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCCOC1CCCCC1
InChIInChI=1S/C22H36N4O2/c1-3-26(18-19-11-6-4-7-12-19)21(27)17-25-22(23-2)24-15-10-16-28-20-13-8-5-9-14-20/h4,6-7,11-12,20H,3,5,8-10,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyMZYNDDWYXYVJRS-UHFFFAOYSA-N
MW388.56 g/mol
LogP2.94
Rot. Bonds10

About N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide

N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide (PubChem CID 111397171) has the molecular formula C22H36N4O2 and a molecular weight of 388.56 g/mol. Its IUPAC name is N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide.

Molecular Properties

Compound NameN-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
PubChem CID111397171
Molecular FormulaC22H36N4O2
Molecular Weight388.56 g/mol
Exact Mass388.28
IUPAC NameN-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
SMILESCCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCCOC1CCCCC1
InChIInChI=1S/C22H36N4O2/c1-3-26(18-19-11-6-4-7-12-19)21(27)17-25-22(23-2)24-15-10-16-28-20-13-8-5-9-14-20/h4,6-7,11-12,20H,3,5,8-10,13-18H2,1-2H3,(H2,23,24,25)
InChIKeyMZYNDDWYXYVJRS-UHFFFAOYSA-N
XLogP2.94
TPSA65.96 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.56
LogP ≤ 52.94
H-Bond Donors ≤ 52
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'}

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Related Compounds

N-benzyl-2-[[N-[3-(cyclopropylmethoxy)propyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide;hydroiodide
CID 111391188
N-benzyl-N-ethyl-2-[[N'-methyl-N-[3-(2-methylpropoxy)propyl]carbamimidoyl]amino]acetamide
CID 111400927
N-benzyl-2-[(N-butyl-N'-methylcarbamimidoyl)amino]-N-ethylacetamide
CID 111151236
N-benzyl-N-ethyl-2-[[N'-methyl-N-(2-phenoxyethyl)carbamimidoyl]amino]acetamide;hydroiodide
CID 111004820
1-(3-cyclohexyloxypropyl)-2-methyl-3-(2-phenylethyl)guanidine
CID 111134639
N-benzyl-2-[[N-[2-(2-butoxyethoxy)ethyl]-N'-methylcarbamimidoyl]amino]-N-ethylacetamide
CID 111692952
1-(2-benzylsulfinylethyl)-3-(3-cyclohexyloxypropyl)-2-methylguanidine
CID 111768353
2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-methyl-N-(2,2,2-trifluoroethyl)acetamide
CID 111501587
3-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N,N-dimethylpropanamide
CID 111397382
2-[[(3-cyclohexyloxypropylamino)-(2-phenylethylamino)methylidene]amino]-N,N-dimethylacetamide;hydroiodide
CID 111751590
3-[[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]methyl]benzamide
CID 111398307
N-benzyl-N-ethyl-2-[[N-methyl-C-[4-(oxan-2-ylmethoxy)piperidin-1-yl]carbonimidoyl]amino]acetamide
CID 109448907

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
The IUPAC name of N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide (CID 111397171) is N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide.
What is the SMILES notation for N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
The canonical SMILES for N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide is CCN(Cc1ccccc1)C(=O)CN/C(=N/C)NCCCOC1CCCCC1.
What is the InChIKey of N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
The InChIKey is MZYNDDWYXYVJRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H36N4O2/c1-3-26(18-19-11-6-4-7-12-19)21(27)17-25-22(23-2)24-15-10-16-28-20-13-8-5-9-14-20/h4,6-7,11-12,20H,3,5,8-10,13-18H2,1-2H3,(H2,23,24,25).
What are the key properties of N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide?
N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide has a molecular weight of 388.56 g/mol, XLogP of 2.94, 10 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-[[N-(3-cyclohexyloxypropyl)-N'-methylcarbamimidoyl]amino]-N-ethylacetamide is sourced from PubChem (CID 111397171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).