2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid

C30H37N3O4 — CID 22039056

IUPAC2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(CC(C)C)c2OCCOCc2ccccc2)cc1
InChIInChI=1S/C30H37N3O4/c1-4-21-17-24(16-20(2)3)28(37-15-14-36-19-22-8-6-5-7-9-22)26(18-21)27(30(34)35)33-25-12-10-23(11-13-25)29(31)32/h5-13,17-18,20,27,33H,4,14-16,19H2,1-3H3,(H3,31,32)(H,34,35)
InChIKeyHVKGRZAEUDQLQV-UHFFFAOYSA-N
MW503.64 g/mol
LogP5.56
Rot. Bonds14

About 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid (PubChem CID 22039056) has the molecular formula C30H37N3O4 and a molecular weight of 503.64 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
PubChem CID22039056
Molecular FormulaC30H37N3O4
Molecular Weight503.64 g/mol
Exact Mass503.28
IUPAC Name2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(CC(C)C)c2OCCOCc2ccccc2)cc1
InChIInChI=1S/C30H37N3O4/c1-4-21-17-24(16-20(2)3)28(37-15-14-36-19-22-8-6-5-7-9-22)26(18-21)27(30(34)35)33-25-12-10-23(11-13-25)29(31)32/h5-13,17-18,20,27,33H,4,14-16,19H2,1-3H3,(H3,31,32)(H,34,35)
InChIKeyHVKGRZAEUDQLQV-UHFFFAOYSA-N
XLogP5.56
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.64
LogP ≤ 55.56
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039262
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-hydroxyethoxy)-3-phenylphenyl]acetate;hydrochloride
CID 22039656
2-(4-carbamimidoylanilino)-2-[5-ethenyl-3-ethyl-2-(2-hydroxyethoxy)phenyl]acetic acid
CID 22039272
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
CID 22039710
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-[2-(2-fluorophenyl)ethoxy]phenyl]acetic acid
CID 22039084
2-(4-carbamimidoylanilino)-2-[2-(carboxymethoxy)-5-ethylphenyl]acetic acid
CID 22039677
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-methylsulfanylethoxy)phenyl]acetic acid
CID 57054896
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-(1-chloroethenyl)-5-ethyl-2-(2-hydroxyethoxy)phenyl]acetate;hydrochloride
CID 22039261
2-(4-carbamimidoylanilino)-2-[2-(methanesulfonamido)-5-methoxy-4-phenylmethoxyphenyl]acetic acid
CID 22039146
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(2-morpholin-4-yl-2-oxoethoxy)-3-propylphenyl]acetate;hydrochloride
CID 22039974

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid (CID 22039056) is 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(CC(C)C)c2OCCOCc2ccccc2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid?
The InChIKey is HVKGRZAEUDQLQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37N3O4/c1-4-21-17-24(16-20(2)3)28(37-15-14-36-19-22-8-6-5-7-9-22)26(18-21)27(30(34)35)33-25-12-10-23(11-13-25)29(31)32/h5-13,17-18,20,27,33H,4,14-16,19H2,1-3H3,(H3,31,32)(H,34,35).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid has a molecular weight of 503.64 g/mol, XLogP of 5.56, 14 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[5-ethyl-3-(2-methylpropyl)-2-(2-phenylmethoxyethoxy)phenyl]acetic acid is sourced from PubChem (CID 22039056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).