N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide

C20H20N4O4 — CID 11282109

IUPACN-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N4O4/c1-2-28-20(24-18(26)14-5-3-4-6-15(14)19(24)27)17(25)23-11-12-7-9-13(10-8-12)16(21)22/h3-10,20H,2,11H2,1H3,(H3,21,22)(H,23,25)
InChIKeyHPSAJJRAZGPXNN-UHFFFAOYSA-N
MW380.40 g/mol
LogP1.25
Rot. Bonds7

About N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide

N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide (PubChem CID 11282109) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide.

Molecular Properties

Compound NameN-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
PubChem CID11282109
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
SMILES[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2C(=O)c3ccccc3C2=O)cc1
InChIInChI=1S/C20H20N4O4/c1-2-28-20(24-18(26)14-5-3-4-6-15(14)19(24)27)17(25)23-11-12-7-9-13(10-8-12)16(21)22/h3-10,20H,2,11H2,1H3,(H3,21,22)(H,23,25)
InChIKeyHPSAJJRAZGPXNN-UHFFFAOYSA-N
XLogP1.25
TPSA125.58 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 51.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11419248
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 11305250
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 11237829
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-[3-(4-methoxyphenyl)pyrazol-1-yl]acetamide
CID 11430688
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxyphenyl)acetamide;hydrochloride
CID 69289199
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(1-methylbenzimidazol-2-yl)acetamide
CID 11201101
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-phenoxyphenyl)-2-ethoxyacetamide
CID 69288877
4-[[[2-(1,3-dioxoisoindol-2-yl)-3-methylbutanoyl]amino]methyl]benzamide
CID 108766226
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2,6-difluoro-4-pyridin-2-ylphenyl)-2-ethoxyacetamide;hydrochloride
CID 69291802
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-ethoxy-2,6-difluorophenyl)acetamide;hydrochloride
CID 69290938
N-[(4-carbamimidoylphenyl)methyl]acetamide
CID 16744801
(2S)-N-[(4-carbamimidoylphenyl)methyl]-2-(2-fluorophenyl)-2-methoxyacetamide
CID 69288846

Frequently Asked Questions

What is the IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide?
The IUPAC name of N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide (CID 11282109) is N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide.
What is the SMILES notation for N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide?
The canonical SMILES for N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide is [H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2C(=O)c3ccccc3C2=O)cc1.
What is the InChIKey of N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide?
The InChIKey is HPSAJJRAZGPXNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-2-28-20(24-18(26)14-5-3-4-6-15(14)19(24)27)17(25)23-11-12-7-9-13(10-8-12)16(21)22/h3-10,20H,2,11H2,1H3,(H3,21,22)(H,23,25).
What are the key properties of N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide?
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide has a molecular weight of 380.40 g/mol, XLogP of 1.25, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide is sourced from PubChem (CID 11282109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).