5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid

C28H31N5O3 — CID 18318137

IUPAC5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(=O)O)c3)c2)c1
InChIInChI=1S/C28H31N5O3/c1-18(29)33-12-10-24(11-13-33)36-26-9-8-23(16-25(26)28(34)35)32-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(30)31/h2-9,14-16,24,29,32H,10-13,17H2,1H3,(H3,30,31)(H,34,35)/b29-18+
InChIKeyPXJCSQDZWKYSNT-RDRPBHBLSA-N
MW485.59 g/mol
LogP4.79
Rot. Bonds8

About 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid

5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid (PubChem CID 18318137) has the molecular formula C28H31N5O3 and a molecular weight of 485.59 g/mol. Its IUPAC name is 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid.

Molecular Properties

Compound Name5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
PubChem CID18318137
Molecular FormulaC28H31N5O3
Molecular Weight485.59 g/mol
Exact Mass485.24
IUPAC Name5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(=O)O)c3)c2)c1
InChIInChI=1S/C28H31N5O3/c1-18(29)33-12-10-24(11-13-33)36-26-9-8-23(16-25(26)28(34)35)32-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(30)31/h2-9,14-16,24,29,32H,10-13,17H2,1H3,(H3,30,31)(H,34,35)/b29-18+
InChIKeyPXJCSQDZWKYSNT-RDRPBHBLSA-N
XLogP4.79
TPSA135.52 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.59
LogP ≤ 54.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
CID 18318152
2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69469730
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
CID 73437150
5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid
CID 70167650
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
3-[3-[[(1-ethanimidoylpiperidin-4-yl)methylamino]methyl]-5-methylphenyl]benzenecarboximidamide
CID 22983146
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 10281034
2-(N-benzyl-3-carbamimidoylanilino)-N-[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]acetamide;dihydrochloride
CID 70282018
methyl 3-(3-carbamimidoylphenyl)-2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]propanoate
CID 10276641
2-[[3-(3-carbamimidoylphenyl)-2-fluoroprop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid;hydrochloride
CID 69489027
2-[3-(3-carbamimidoylphenyl)-2-[[[2-[4-(1-ethanimidoylpiperidin-4-yl)anilino]-2-oxoethyl]amino]methyl]phenoxy]acetic acid;dihydrochloride
CID 146158164
2-[4-carbamimidoyl-2-[2-[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]oxyethoxy]phenoxy]acetic acid
CID 11648982

Frequently Asked Questions

What is the IUPAC name of 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid?
The IUPAC name of 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid (CID 18318137) is 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid.
What is the SMILES notation for 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid?
The canonical SMILES for 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid is [H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c(C(=O)O)c3)c2)c1.
What is the InChIKey of 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid?
The InChIKey is PXJCSQDZWKYSNT-RDRPBHBLSA-N. The full InChI is InChI=1S/C28H31N5O3/c1-18(29)33-12-10-24(11-13-33)36-26-9-8-23(16-25(26)28(34)35)32-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(30)31/h2-9,14-16,24,29,32H,10-13,17H2,1H3,(H3,30,31)(H,34,35)/b29-18+.
What are the key properties of 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid?
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid has a molecular weight of 485.59 g/mol, XLogP of 4.79, 8 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid is sourced from PubChem (CID 18318137), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).