2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid

C24H30N4O5 — CID 22038814

IUPAC2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(OC3CCN(CC(=O)O)CC3)c2)cc1
InChIInChI=1S/C24H30N4O5/c1-2-15-11-17(22(24(31)32)27-18-5-3-16(4-6-18)23(25)26)13-20(12-15)33-19-7-9-28(10-8-19)14-21(29)30/h3-6,11-13,19,22,27H,2,7-10,14H2,1H3,(H3,25,26)(H,29,30)(H,31,32)
InChIKeyWINKTPYUDYLGNF-UHFFFAOYSA-N
MW454.53 g/mol
LogP2.70
Rot. Bonds10

About 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid

2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid (PubChem CID 22038814) has the molecular formula C24H30N4O5 and a molecular weight of 454.53 g/mol. Its IUPAC name is 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid.

Molecular Properties

Compound Name2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
PubChem CID22038814
Molecular FormulaC24H30N4O5
Molecular Weight454.53 g/mol
Exact Mass454.22
IUPAC Name2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid
SMILES[H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(OC3CCN(CC(=O)O)CC3)c2)cc1
InChIInChI=1S/C24H30N4O5/c1-2-15-11-17(22(24(31)32)27-18-5-3-16(4-6-18)23(25)26)13-20(12-15)33-19-7-9-28(10-8-19)14-21(29)30/h3-6,11-13,19,22,27H,2,7-10,14H2,1H3,(H3,25,26)(H,29,30)(H,31,32)
InChIKeyWINKTPYUDYLGNF-UHFFFAOYSA-N
XLogP2.70
TPSA148.97 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.53
LogP ≤ 52.70
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-ethoxy-5-(pyrrolidin-1-ylmethyl)phenyl]acetic acid
CID 22040088
2-(4-carbamimidoylanilino)-2-(3-methoxy-5-propylphenyl)acetic acid
CID 22040145
2-(4-carbamimidoylanilino)-2-[3-(2-cyclohexylethoxy)-5-ethoxyphenyl]acetic acid
CID 22039576
2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-hydroxyethoxy)phenyl]acetic acid
CID 22038738
(2R)-2-(4-carbamimidoylanilino)-2-[3-(cyclohexylmethoxy)-5-ethoxyphenyl]acetic acid
CID 57312993
2-(4-carbamimidoylanilino)-2-[5-ethoxy-2-fluoro-3-[1-(2-hydroxyethyl)piperidin-4-yl]oxyphenyl]acetic acid
CID 10310896
2-(4-carbamimidoylanilino)-2-(2-cyclopentyloxy-5-ethyl-3-propylphenyl)acetic acid
CID 22039710
(2R)-2-(4-carbamimidoylanilino)-2-[3-ethoxy-5-(2-phenoxyethoxy)phenyl]acetic acid
CID 57068252
(2R)-2-(4-carbamimidoylanilino)-2-[5-ethyl-2-(oxan-4-yloxy)phenyl]acetic acid
CID 57039348
2-(4-carbamimidoylanilino)-2-[3-ethynyl-5-(oxan-4-yloxy)phenyl]acetic acid
CID 11538422
2-[3,5-bis(hydroxymethyl)phenyl]-2-(4-carbamimidoylanilino)acetic acid
CID 22039846
2-(4-carbamimidoylanilino)-2-[3-ethyl-5-[(1-methylpiperidin-4-yl)amino]phenyl]acetate;hydrochloride
CID 22039688

Frequently Asked Questions

What is the IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid?
The IUPAC name of 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid (CID 22038814) is 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid.
What is the SMILES notation for 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid?
The canonical SMILES for 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid is [H]/N=C(\N)c1ccc(NC(C(=O)O)c2cc(CC)cc(OC3CCN(CC(=O)O)CC3)c2)cc1.
What is the InChIKey of 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid?
The InChIKey is WINKTPYUDYLGNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N4O5/c1-2-15-11-17(22(24(31)32)27-18-5-3-16(4-6-18)23(25)26)13-20(12-15)33-19-7-9-28(10-8-19)14-21(29)30/h3-6,11-13,19,22,27H,2,7-10,14H2,1H3,(H3,25,26)(H,29,30)(H,31,32).
What are the key properties of 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid?
2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid has a molecular weight of 454.53 g/mol, XLogP of 2.70, 10 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-carbamimidoylanilino)-2-[3-[1-(carboxymethyl)piperidin-4-yl]oxy-5-ethylphenyl]acetic acid is sourced from PubChem (CID 22038814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).