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

C22H23N3O4 — CID 11538422

IUPAC2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(C#C)cc(OC3CCOCC3)c2)cc1
InChIInChI=1S/C22H23N3O4/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/h1,3-6,11-13,18,20,25H,7-10H2,(H3,23,24)(H,26,27)
InChIKeyZWQVDURIYFGIDM-UHFFFAOYSA-N
MW393.44 g/mol
LogP2.75
Rot. Bonds7

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

2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid (PubChem CID 11538422) has the molecular formula C22H23N3O4 and a molecular weight of 393.44 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid
PubChem CID11538422
Molecular FormulaC22H23N3O4
Molecular Weight393.44 g/mol
Exact Mass393.17
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(C#C)cc(OC3CCOCC3)c2)cc1
InChIInChI=1S/C22H23N3O4/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/h1,3-6,11-13,18,20,25H,7-10H2,(H3,23,24)(H,26,27)
InChIKeyZWQVDURIYFGIDM-UHFFFAOYSA-N
XLogP2.75
TPSA117.66 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.75
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
CID 57039348
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
CID 22038814
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
(2S)-2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[(3S)-oxolan-3-yl]oxyphenyl]acetic acid
CID 70003204
2-(4-carbamimidoylanilino)-2-(3,5-dichlorophenyl)acetic acid;hydrochloride
CID 18407835
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
acetic acid;(2S)-2-[[(2S)-2-(4-carbamimidoylanilino)-2-(3,5-dimethoxyphenyl)acetyl]amino]-2-phenylacetic acid
CID 70280861

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid (CID 11538422) is 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(C#C)cc(OC3CCOCC3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid?
The InChIKey is ZWQVDURIYFGIDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23N3O4/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/h1,3-6,11-13,18,20,25H,7-10H2,(H3,23,24)(H,26,27).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid has a molecular weight of 393.44 g/mol, XLogP of 2.75, 7 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-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid is sourced from PubChem (CID 11538422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).