2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid

C20H24N4O5 — CID 22038752

IUPAC2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OC(C)C)c(OCC(N)=O)c2)cc1
InChIInChI=1S/C20H24N4O5/c1-11(2)29-15-8-5-13(9-16(15)28-10-17(21)25)18(20(26)27)24-14-6-3-12(4-7-14)19(22)23/h3-9,11,18,24H,10H2,1-2H3,(H2,21,25)(H3,22,23)(H,26,27)
InChIKeyOUTILTXOSXJNPK-UHFFFAOYSA-N
MW400.44 g/mol
LogP1.86
Rot. Bonds10

About 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid

2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid (PubChem CID 22038752) has the molecular formula C20H24N4O5 and a molecular weight of 400.44 g/mol. Its IUPAC name is 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid.

Molecular Properties

Compound Name2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
PubChem CID22038752
Molecular FormulaC20H24N4O5
Molecular Weight400.44 g/mol
Exact Mass400.17
IUPAC Name2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OC(C)C)c(OCC(N)=O)c2)cc1
InChIInChI=1S/C20H24N4O5/c1-11(2)29-15-8-5-13(9-16(15)28-10-17(21)25)18(20(26)27)24-14-6-3-12(4-7-14)19(22)23/h3-9,11,18,24H,10H2,1-2H3,(H2,21,25)(H3,22,23)(H,26,27)
InChIKeyOUTILTXOSXJNPK-UHFFFAOYSA-N
XLogP1.86
TPSA160.75 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.44
LogP ≤ 51.86
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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-(4-carbamimidoylanilino)-2-(3-ethylsulfanyl-4-propan-2-yloxyphenyl)acetic acid
CID 22039485
4-[[2-[amino(methyl)amino]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495379
2-[3,4-bis(prop-2-enoxy)phenyl]-2-(4-carbamimidoylanilino)acetic acid;hydrochloride
CID 68652501
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-(2-methylhydrazinyl)-2-oxoethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652840
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyridine-4-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide
CID 59495469
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-fluorophenyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495376
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(6-methylpyridine-3-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495415
1-[[2-(4-carbamimidoylanilino)-2-(3-ethoxy-4-propan-2-yloxyphenyl)acetyl]amino]-1-phenylurea;2,2,2-trifluoroacetic acid
CID 68652687
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
4-[[2-[2-[2-(dimethylamino)benzoyl]hydrazinyl]-1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxoethyl]amino]benzenecarboximidamide
CID 59495303
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-oxo-2-[2-(pyrimidine-5-carbonyl)hydrazinyl]ethyl]amino]benzenecarboximidamide;2,2,2-trifluoroacetic acid
CID 68652378
4-[[1-(3-ethoxy-4-propan-2-yloxyphenyl)-2-[2-(3-methylpyridine-4-carbonyl)hydrazinyl]-2-oxoethyl]amino]benzenecarboximidamide
CID 59495357

Frequently Asked Questions

What is the IUPAC name of 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
The IUPAC name of 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid (CID 22038752) is 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid.
What is the SMILES notation for 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
The canonical SMILES for 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2ccc(OC(C)C)c(OCC(N)=O)c2)cc1.
What is the InChIKey of 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
The InChIKey is OUTILTXOSXJNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O5/c1-11(2)29-15-8-5-13(9-16(15)28-10-17(21)25)18(20(26)27)24-14-6-3-12(4-7-14)19(22)23/h3-9,11,18,24H,10H2,1-2H3,(H2,21,25)(H3,22,23)(H,26,27).
What are the key properties of 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid?
2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid has a molecular weight of 400.44 g/mol, XLogP of 1.86, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(2-amino-2-oxoethoxy)-4-propan-2-yloxyphenyl]-2-(4-carbamimidoylanilino)acetic acid is sourced from PubChem (CID 22038752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).