acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide

C25H33N5O6 — CID 22064645

IUPACacetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cc(OC)ccc3C2=O)c(NCC)c1
InChIInChI=1S/C23H29N5O4.C2H4O2/c1-4-26-19-11-14(20(24)25)6-7-15(19)12-27-21(29)23(32-5-2)28-13-16-10-17(31-3)8-9-18(16)22(28)30;1-2(3)4/h6-11,23,26H,4-5,12-13H2,1-3H3,(H3,24,25)(H,27,29);1H3,(H,3,4)
InChIKeyBSUSTKQHVQPRJY-UHFFFAOYSA-N
MW499.57 g/mol
LogP2.14
Rot. Bonds10

About acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide

acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide (PubChem CID 22064645) has the molecular formula C25H33N5O6 and a molecular weight of 499.57 g/mol. Its IUPAC name is acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide.

Molecular Properties

Compound Nameacetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
PubChem CID22064645
Molecular FormulaC25H33N5O6
Molecular Weight499.57 g/mol
Exact Mass499.24
IUPAC Nameacetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide
SMILESCC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cc(OC)ccc3C2=O)c(NCC)c1
InChIInChI=1S/C23H29N5O4.C2H4O2/c1-4-26-19-11-14(20(24)25)6-7-15(19)12-27-21(29)23(32-5-2)28-13-16-10-17(31-3)8-9-18(16)22(28)30;1-2(3)4/h6-11,23,26H,4-5,12-13H2,1-3H3,(H3,24,25)(H,27,29);1H3,(H,3,4)
InChIKeyBSUSTKQHVQPRJY-UHFFFAOYSA-N
XLogP2.14
TPSA167.07 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.57
LogP ≤ 52.14
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

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

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-[[4-carbamimidoyl-2-[(2-fluorophenyl)methylamino]phenyl]methyl]-2-ethoxy-2-(3-oxo-5-piperidin-1-yl-1H-isoindol-2-yl)acetamide
CID 11227454
acetic acid;N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(4-methyl-3-oxo-1H-isoindol-2-yl)acetamide
CID 11305250
(2S)-N-[(4-carbamimidoyl-2-phenylphenyl)methyl]-2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetamide
CID 69289996
acetic acid;N-[[2-(2-amino-2-oxoethoxy)-4-carbamimidoylphenyl]methyl]-2-ethoxy-2-(4-methyl-1,3-dioxoisoindol-2-yl)acetamide
CID 11237829
benzyl N-[5-carbamimidoyl-2-[[[2-ethoxy-2-(2-fluoro-4-methoxyphenyl)acetyl]amino]methyl]phenyl]carbamate
CID 69288757
N-[(4-carbamimidoylphenyl)methyl]-2-(1,3-dioxoisoindol-2-yl)-2-ethoxyacetamide
CID 11282109
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-[3-(4-methoxyphenyl)pyrazol-1-yl]acetamide
CID 11430688
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-4-(methylamino)-4-oxobutanoic acid
CID 15483868
3-[6-[(4-carbamimidoylphenyl)methoxy]-1-oxo-3,4-dihydroisoquinolin-2-yl]-3-(2-methoxyethoxy)propanoic acid
CID 23377873
N-[(4-carbamimidoylphenyl)methyl]-2-ethoxy-2-(3-phenyl-1,2,4-triazol-1-yl)acetamide
CID 11419248

Frequently Asked Questions

What is the IUPAC name of acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?
The IUPAC name of acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide (CID 22064645) is acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide.
What is the SMILES notation for acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?
The canonical SMILES for acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide is CC(=O)O.[H]/N=C(\N)c1ccc(CNC(=O)C(OCC)N2Cc3cc(OC)ccc3C2=O)c(NCC)c1.
What is the InChIKey of acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?
The InChIKey is BSUSTKQHVQPRJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N5O4.C2H4O2/c1-4-26-19-11-14(20(24)25)6-7-15(19)12-27-21(29)23(32-5-2)28-13-16-10-17(31-3)8-9-18(16)22(28)30;1-2(3)4/h6-11,23,26H,4-5,12-13H2,1-3H3,(H3,24,25)(H,27,29);1H3,(H,3,4).
What are the key properties of acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide?
acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide has a molecular weight of 499.57 g/mol, XLogP of 2.14, 10 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;N-[[4-carbamimidoyl-2-(ethylamino)phenyl]methyl]-2-ethoxy-2-(6-methoxy-3-oxo-1H-isoindol-2-yl)acetamide is sourced from PubChem (CID 22064645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).