acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide

C25H29N5O8 — CID 11237829

IUPACacetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2C(=O)c3cccc(C)c3C2=O)c(OCC(N)=O)c1
InChIInChI=1S/C23H25N5O6.C2H4O2/c1-3-33-23(28-21(31)15-6-4-5-12(2)18(15)22(28)32)20(30)27-10-14-8-7-13(19(25)26)9-16(14)34-11-17(24)29;1-2(3)4/h4-9,23H,3,10-11H2,1-2H3,(H2,24,29)(H3,25,26)(H,27,30);1H3,(H,3,4)
InChIKeyUGKKWFFVLFVRDC-UHFFFAOYSA-N
MW527.53 g/mol
LogP0.51
Rot. Bonds10

About acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide

acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide (PubChem CID 11237829) has the molecular formula C25H29N5O8 and a molecular weight of 527.53 g/mol. Its IUPAC name is acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide.

Molecular Properties

Compound Nameacetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
PubChem CID11237829
Molecular FormulaC25H29N5O8
Molecular Weight527.53 g/mol
Exact Mass527.20
IUPAC Nameacetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2C(=O)c3cccc(C)c3C2=O)c(OCC(N)=O)c1
InChIInChI=1S/C23H25N5O6.C2H4O2/c1-3-33-23(28-21(31)15-6-4-5-12(2)18(15)22(28)32)20(30)27-10-14-8-7-13(19(25)26)9-16(14)34-11-17(24)29;1-2(3)4/h4-9,23H,3,10-11H2,1-2H3,(H2,24,29)(H3,25,26)(H,27,30);1H3,(H,3,4)
InChIKeyUGKKWFFVLFVRDC-UHFFFAOYSA-N
XLogP0.51
TPSA215.20 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500527.53
LogP ≤ 50.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
N-[[2-(2-amino-2-oxoethoxy)-4-cyanophenyl]methyl]-2-ethoxy-2-(7-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 22064659
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]benzamide;hydrochloride
CID 69342794
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 11305250
N-[[2-(2-amino-2-oxoethoxy)-4-(N'-hydroxycarbamimidoyl)phenyl]methyl]-2-(3-anilino-2-oxo-1-pyridinyl)-2-ethoxyacetamide
CID 72758784
acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 22064645
acetic acid;N-[[4-carbamimidoyl-2-[[2-(ethylamino)phenyl]methylamino]phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
CID 11227239
acetic acid;N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-(5-chloro-3-oxo-1H-isoindol-2-yl)-2-ethoxyacetamide
CID 11410651
N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-3-chloro-5-pyridin-2-ylbenzamide
CID 58654008
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11419248
2-[5-carbamimidoyl-2-(methylaminomethyl)phenoxy]-N-methylacetamide
CID 143196886
N-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide
CID 11227454

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide?
The IUPAC name of acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide (CID 11237829) is acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide.
What is the SMILES notation for acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide?
The canonical SMILES for acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2C(=O)c3cccc(C)c3C2=O)c(OCC(N)=O)c1.
What is the InChIKey of acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide?
The InChIKey is UGKKWFFVLFVRDC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N5O6.C2H4O2/c1-3-33-23(28-21(31)15-6-4-5-12(2)18(15)22(28)32)20(30)27-10-14-8-7-13(19(25)26)9-16(14)34-11-17(24)29;1-2(3)4/h4-9,23H,3,10-11H2,1-2H3,(H2,24,29)(H3,25,26)(H,27,30);1H3,(H,3,4).
What are the key properties of acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide?
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide has a molecular weight of 527.53 g/mol, XLogP of 0.51, 10 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide is sourced from PubChem (CID 11237829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).