3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid

C23H28N4O3 — CID 20637088

IUPAC3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(C(=O)O)cc(C(OC)C3CCN(/C(C)=N/[H])CC3)c2)c1
InChIInChI=1S/C23H28N4O3/c1-14(24)27-8-6-15(7-9-27)21(30-2)19-11-18(12-20(13-19)23(28)29)16-4-3-5-17(10-16)22(25)26/h3-5,10-13,15,21,24H,6-9H2,1-2H3,(H3,25,26)(H,28,29)/b24-14+
InChIKeyQFBSRPPDTMORNG-ZVHZXABRSA-N
MW408.50 g/mol
LogP3.73
Rot. Bonds6

About 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid

3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid (PubChem CID 20637088) has the molecular formula C23H28N4O3 and a molecular weight of 408.50 g/mol. Its IUPAC name is 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid.

Molecular Properties

Compound Name3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
PubChem CID20637088
Molecular FormulaC23H28N4O3
Molecular Weight408.50 g/mol
Exact Mass408.22
IUPAC Name3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cc(C(=O)O)cc(C(OC)C3CCN(/C(C)=N/[H])CC3)c2)c1
InChIInChI=1S/C23H28N4O3/c1-14(24)27-8-6-15(7-9-27)21(30-2)19-11-18(12-20(13-19)23(28)29)16-4-3-5-17(10-16)22(25)26/h3-5,10-13,15,21,24H,6-9H2,1-2H3,(H3,25,26)(H,28,29)/b24-14+
InChIKeyQFBSRPPDTMORNG-ZVHZXABRSA-N
XLogP3.73
TPSA123.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.50
LogP ≤ 53.73
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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

3-[[butanoyl-[(1-ethanimidoylpiperidin-4-yl)methyl]amino]methyl]-5-(3-carbamimidoylphenyl)benzoic acid
CID 20637142
3-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]-5-[3-(N-methoxycarbonylcarbamimidoyl)phenyl]benzoic acid
CID 139798642
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-(3-methanimidoylphenyl)benzoic acid
CID 142027924
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
3-(1-acetylpiperidin-4-yl)benzenecarboximidamide
CID 59887849
[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl] (2S,3S)-2-(3-carbamimidoyl-N-methylanilino)-3-methylpentanoate
CID 89388147
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
1-[4-[methoxy(phenyl)methyl]piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 110357769
methyl 3-(3-cyanophenyl)-5-[2-(1-ethanimidoylpiperidin-4-yl)ethoxy]benzoate
CID 139798605
2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride
CID 146158164
methyl 3-[3-[N-(1-acetyloxy-2-methylpropan-2-yl)oxycarbonylcarbamimidoyl]phenyl]-5-[(1-ethanimidoylpiperidin-4-yl)methylcarbamoyl]benzoate
CID 139798655

Frequently Asked Questions

What is the IUPAC name of 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid?
The IUPAC name of 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid (CID 20637088) is 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid.
What is the SMILES notation for 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid?
The canonical SMILES for 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid is [H]/N=C(\N)c1cccc(-c2cc(C(=O)O)cc(C(OC)C3CCN(/C(C)=N/[H])CC3)c2)c1.
What is the InChIKey of 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid?
The InChIKey is QFBSRPPDTMORNG-ZVHZXABRSA-N. The full InChI is InChI=1S/C23H28N4O3/c1-14(24)27-8-6-15(7-9-27)21(30-2)19-11-18(12-20(13-19)23(28)29)16-4-3-5-17(10-16)22(25)26/h3-5,10-13,15,21,24H,6-9H2,1-2H3,(H3,25,26)(H,28,29)/b24-14+.
What are the key properties of 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid?
3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid has a molecular weight of 408.50 g/mol, XLogP of 3.73, 6 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-carbamimidoylphenyl)-5-[(1-ethanimidoylpiperidin-4-yl)-methoxymethyl]benzoic acid is sourced from PubChem (CID 20637088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).