2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid

C20H24BrN3O5 — CID 54006918

IUPAC2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(Br)cc(OC)c2OCCO)cc1
InChIInChI=1S/C20H24BrN3O5/c1-3-20(19(26)27,24-14-6-4-12(5-7-14)18(22)23)15-10-13(21)11-16(28-2)17(15)29-9-8-25/h4-7,10-11,24-25H,3,8-9H2,1-2H3,(H3,22,23)(H,26,27)
InChIKeyKPNQBTJFNLASBO-UHFFFAOYSA-N
MW466.33 g/mol
LogP2.91
Rot. Bonds10

About 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid

2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid (PubChem CID 54006918) has the molecular formula C20H24BrN3O5 and a molecular weight of 466.33 g/mol. Its IUPAC name is 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid.

Molecular Properties

Compound Name2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid
PubChem CID54006918
Molecular FormulaC20H24BrN3O5
Molecular Weight466.33 g/mol
Exact Mass465.09
IUPAC Name2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid
SMILES[H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(Br)cc(OC)c2OCCO)cc1
InChIInChI=1S/C20H24BrN3O5/c1-3-20(19(26)27,24-14-6-4-12(5-7-14)18(22)23)15-10-13(21)11-16(28-2)17(15)29-9-8-25/h4-7,10-11,24-25H,3,8-9H2,1-2H3,(H3,22,23)(H,26,27)
InChIKeyKPNQBTJFNLASBO-UHFFFAOYSA-N
XLogP2.91
TPSA137.89 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.33
LogP ≤ 52.91
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-[5-ethyl-2-(2-hydroxyethoxy)-3-prop-2-enylphenyl]butanoic acid
CID 54058261
2-(4-carbamimidoylanilino)-2-[3-ethyl-4-(propan-2-ylamino)phenyl]butanoic acid
CID 54416545
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-[(4-methylpiperazin-1-yl)methyl]phenyl]butanoic acid
CID 54535853
2-(4-carbamimidoylanilino)-2-[5-ethenyl-3-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039272
4-carbamimidoyl-N-(3,4-dimethoxyphenyl)benzamide
CID 6452760
(2R)-2-(4-carbamimidoylanilino)-N-(cyclopropylmethyl)-2-(3,4,5-trimethoxyphenyl)acetamide
CID 57299372
2-(4-carbamimidoylanilino)-2-(3-ethoxy-5-phenylphenyl)propanoic acid
CID 54244545
N-(4-carbamimidoylphenyl)-N'-[(1S)-1-[4-(2-hydroxyethoxy)-3-(trifluoromethyl)phenyl]ethyl]propanediamide;2,2,2-trifluoroacetic acid
CID 162305560
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
acetyl 2-(4-carbamimidoylanilino)-2-[2-(2-hydroxyethoxy)-4-methoxyphenyl]acetate
CID 87905147
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262

Frequently Asked Questions

What is the IUPAC name of 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid?
The IUPAC name of 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid (CID 54006918) is 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid.
What is the SMILES notation for 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid?
The canonical SMILES for 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid is [H]/N=C(\N)c1ccc(NC(CC)(C(=O)O)c2cc(Br)cc(OC)c2OCCO)cc1.
What is the InChIKey of 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid?
The InChIKey is KPNQBTJFNLASBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24BrN3O5/c1-3-20(19(26)27,24-14-6-4-12(5-7-14)18(22)23)15-10-13(21)11-16(28-2)17(15)29-9-8-25/h4-7,10-11,24-25H,3,8-9H2,1-2H3,(H3,22,23)(H,26,27).
What are the key properties of 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid?
2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid has a molecular weight of 466.33 g/mol, XLogP of 2.91, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-bromo-2-(2-hydroxyethoxy)-3-methoxyphenyl]-2-(4-carbamimidoylanilino)butanoic acid is sourced from PubChem (CID 54006918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).