2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid

C22H27N3O4 — CID 22038750

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(OC3CCOCC3)c2)cc1
InChIInChI=1S/C22H27N3O4/c1-2-14-11-16(13-19(12-14)29-18-7-9-28-10-8-18)20(22(26)27)25-17-5-3-15(4-6-17)21(23)24/h3-6,11-13,18,20,25H,2,7-10H2,1H3,(H3,23,24)(H,26,27)
InChIKeyMYPLUXKPUNFOLX-UHFFFAOYSA-N
MW397.48 g/mol
LogP3.33
Rot. Bonds8

About 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid (PubChem CID 22038750) has the molecular formula C22H27N3O4 and a molecular weight of 397.48 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid
PubChem CID22038750
Molecular FormulaC22H27N3O4
Molecular Weight397.48 g/mol
Exact Mass397.20
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(OC3CCOCC3)c2)cc1
InChIInChI=1S/C22H27N3O4/c1-2-14-11-16(13-19(12-14)29-18-7-9-28-10-8-18)20(22(26)27)25-17-5-3-15(4-6-17)21(23)24/h3-6,11-13,18,20,25H,2,7-10H2,1H3,(H3,23,24)(H,26,27)
InChIKeyMYPLUXKPUNFOLX-UHFFFAOYSA-N
XLogP3.33
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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

(2R)-((4-(Amino(imino)methyl)phenyl)amino)(5-ethoxy-2-fluoro-3-((3R)-tetrahydrofuran-3-yloxy)phenyl)aceticacid
CID 6852220
2-[(4-Carbamimidoylphenyl)amino]-2-{3-ethoxy-5-[(1-methylpiperidin-4-yl)oxy]phenyl}acetic acid
CID 9823789
2-[(4-Carbamimidoylphenyl)amino]-2-{3-ethoxy-5-[(1-methanesulfonylpiperidin-4-yl)oxy]phenyl}acetic acid
CID 9891759
(Rs)-(4-carbamimidoyl-phenylamino)-(3,5-diethoxy-2-fluoro-phenyl)-acetic acid
CID 9907633
2-[(4-carbamimidoylphenyl)amino]-2-[3-ethoxy-5-(oxan-4-yloxy)phenyl]acetic Acid
CID 9931543
2-[(4-Carbamimidoylphenyl)amino]-2-{3-ethoxy-5-[(4-hydroxycyclohexyl)oxy]phenyl}acetic acid
CID 22038873
2-[4-(Benzyloxy)-3-methoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039255
2-[4-(Benzyloxy)-3-ethoxyphenyl]-2-[(4-carbamimidoylphenyl)amino]acetic acid
CID 22039455
2-[(4-Carbamimidoylphenyl)amino]-2-(3-ethoxy-5-phenylphenyl)acetic acid
CID 22039678
2-[(4-Carbamimidoylphenyl)amino]-2-(3,5-diethoxyphenyl)acetic acid
CID 23646453
(2R)-2-[(4-carbamimidoylphenyl)amino]-2-{5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yloxy]phenyl}acetic acid
CID 23646465
2-[(4-carbamimidoylphenyl)amino]-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic Acid
CID 11538422

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid (CID 22038750) is 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(OC3CCOCC3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid?
The InChIKey is MYPLUXKPUNFOLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4/c1-2-14-11-16(13-19(12-14)29-18-7-9-28-10-8-18)20(22(26)27)25-17-5-3-15(4-6-17)21(23)24/h3-6,11-13,18,20,25H,2,7-10H2,1H3,(H3,23,24)(H,26,27).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid has a molecular weight of 397.48 g/mol, XLogP of 3.33, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-ethyl-5-(oxan-4-yloxy)phenyl]acetic acid is sourced from PubChem (CID 22038750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).