2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

C23H38N4O3 — CID 109390848

IUPAC2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NC2CC(OCC)C2(CC)CC)c1
InChIInChI=1S/C23H38N4O3/c1-6-23(7-2)19(14-20(23)29-9-4)27-22(24-5)26-15-17-11-10-12-18(13-17)30-16-21(28)25-8-3/h10-13,19-20H,6-9,14-16H2,1-5H3,(H,25,28)(H2,24,26,27)
InChIKeyVMISAGRNMGQTQB-UHFFFAOYSA-N
MW418.58 g/mol
LogP2.85
Rot. Bonds11

About 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (PubChem CID 109390848) has the molecular formula C23H38N4O3 and a molecular weight of 418.58 g/mol. Its IUPAC name is 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
PubChem CID109390848
Molecular FormulaC23H38N4O3
Molecular Weight418.58 g/mol
Exact Mass418.29
IUPAC Name2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NC2CC(OCC)C2(CC)CC)c1
InChIInChI=1S/C23H38N4O3/c1-6-23(7-2)19(14-20(23)29-9-4)27-22(24-5)26-15-17-11-10-12-18(13-17)30-16-21(28)25-8-3/h10-13,19-20H,6-9,14-16H2,1-5H3,(H,25,28)(H2,24,26,27)
InChIKeyVMISAGRNMGQTQB-UHFFFAOYSA-N
XLogP2.85
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.58
LogP ≤ 52.85
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

2-(dimethylamino)-N-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]acetamide;hydroiodide
CID 109390703
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine
CID 109390784
N-ethyl-2-[3-[[[N'-methyl-N-(1-propylpiperidin-4-yl)carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111019855
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-(3-ethoxy-2,2-diethylcyclobutyl)-2-methylguanidine;hydroiodide
CID 109390783
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-[(2-pyrazol-1-yl-4-pyridinyl)methyl]guanidine
CID 109390538
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(pyridin-2-ylmethyl)guanidine
CID 109390304
1-(3-ethoxy-2,2-diethylcyclobutyl)-2-methyl-3-(2-pyridin-3-ylethyl)guanidine
CID 109390662
2-[3-[[[N-[[1-(3-chlorophenyl)cyclopropyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111640000
1-amino-N-[[3-[2-(ethylamino)-2-oxoethoxy]phenyl]methyl]cyclopropane-1-carboxamide
CID 119740364
N-ethyl-2-[3-[[[N-(1-methoxypropan-2-yl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111235919
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (CID 109390848) is 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1cccc(CN/C(=N\C)NC2CC(OCC)C2(CC)CC)c1.
What is the InChIKey of 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is VMISAGRNMGQTQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H38N4O3/c1-6-23(7-2)19(14-20(23)29-9-4)27-22(24-5)26-15-17-11-10-12-18(13-17)30-16-21(28)25-8-3/h10-13,19-20H,6-9,14-16H2,1-5H3,(H,25,28)(H2,24,26,27).
What are the key properties of 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 418.58 g/mol, XLogP of 2.85, 11 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(3-ethoxy-2,2-diethylcyclobutyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 109390848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).