2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

C22H28N4O3 — CID 111949809

IUPAC2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NCC2Cc3ccccc3O2)c1
InChIInChI=1S/C22H28N4O3/c1-3-24-21(27)15-28-18-9-6-7-16(11-18)13-25-22(23-2)26-14-19-12-17-8-4-5-10-20(17)29-19/h4-11,19H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyRCSYZIWUIYMCPF-UHFFFAOYSA-N
MW396.49 g/mol
LogP1.87
Rot. Bonds8

About 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide

2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (PubChem CID 111949809) has the molecular formula C22H28N4O3 and a molecular weight of 396.49 g/mol. Its IUPAC name is 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.

Molecular Properties

Compound Name2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
PubChem CID111949809
Molecular FormulaC22H28N4O3
Molecular Weight396.49 g/mol
Exact Mass396.22
IUPAC Name2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
SMILESCCNC(=O)COc1cccc(CN/C(=N\C)NCC2Cc3ccccc3O2)c1
InChIInChI=1S/C22H28N4O3/c1-3-24-21(27)15-28-18-9-6-7-16(11-18)13-25-22(23-2)26-14-19-12-17-8-4-5-10-20(17)29-19/h4-11,19H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26)
InChIKeyRCSYZIWUIYMCPF-UHFFFAOYSA-N
XLogP1.87
TPSA83.98 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 51.87
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

N-ethyl-2-[3-[[[N'-methyl-N-(oxolan-2-ylmethyl)carbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111138930
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluorophenyl)methyl]-2-methylguanidine;hydroiodide
CID 111876866
2-[3-[[[N-(2,2-diphenylethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111356936
N-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenyl]cyclobutanecarboxamide
CID 111950071
N-ethyl-2-[3-[[[N-[(2-fluorophenyl)methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]acetamide;hydroiodide
CID 111265554
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3,4-dimethoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111202607
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[4-[3-(dimethylamino)propoxy]phenyl]methyl]-2-methylguanidine
CID 111949991
3-[2-[[(2S)-2,3-dihydro-1-benzofuran-2-yl]methylamino]-2-oxoethoxy]benzamide
CID 94648224
2-[3-[[[N-[[2-(difluoromethoxy)phenyl]methyl]-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide
CID 111864674
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[(3-fluoro-4-methoxyphenyl)methyl]-2-methylguanidine;hydroiodide
CID 111948932
N-ethyl-2-[3-[[[N'-methyl-N-[2-(3-methylphenoxy)propyl]carbamimidoyl]amino]methyl]phenoxy]acetamide
CID 111685454
1-(2,3-dihydro-1-benzofuran-2-ylmethyl)-3-[[2-(dimethylamino)-4-pyridinyl]methyl]-2-methylguanidine;hydroiodide
CID 111949440

Frequently Asked Questions

What is the IUPAC name of 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The IUPAC name of 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide (CID 111949809) is 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide.
What is the SMILES notation for 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The canonical SMILES for 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is CCNC(=O)COc1cccc(CN/C(=N\C)NCC2Cc3ccccc3O2)c1.
What is the InChIKey of 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
The InChIKey is RCSYZIWUIYMCPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N4O3/c1-3-24-21(27)15-28-18-9-6-7-16(11-18)13-25-22(23-2)26-14-19-12-17-8-4-5-10-20(17)29-19/h4-11,19H,3,12-15H2,1-2H3,(H,24,27)(H2,23,25,26).
What are the key properties of 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide?
2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide has a molecular weight of 396.49 g/mol, XLogP of 1.87, 8 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[[[N-(2,3-dihydro-1-benzofuran-2-ylmethyl)-N'-methylcarbamimidoyl]amino]methyl]phenoxy]-N-ethylacetamide is sourced from PubChem (CID 111949809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).