5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid

C22H26N4O3 — CID 70167650

IUPAC5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid
SMILES[H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCNCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C22H26N4O3/c23-21(24)16-5-1-3-15(13-16)4-2-10-26-17-6-7-20(19(14-17)22(27)28)29-18-8-11-25-12-9-18/h1-7,13-14,18,25-26H,8-12H2,(H3,23,24)(H,27,28)
InChIKeyBVUJKTJVKIQFPY-UHFFFAOYSA-N
MW394.48 g/mol
LogP2.92
Rot. Bonds8

About 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid

5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid (PubChem CID 70167650) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid.

Molecular Properties

Compound Name5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid
PubChem CID70167650
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC Name5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid
SMILES[H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCNCC3)c(C(=O)O)c2)c1
InChIInChI=1S/C22H26N4O3/c23-21(24)16-5-1-3-15(13-16)4-2-10-26-17-6-7-20(19(14-17)22(27)28)29-18-8-11-25-12-9-18/h1-7,13-14,18,25-26H,8-12H2,(H3,23,24)(H,27,28)
InChIKeyBVUJKTJVKIQFPY-UHFFFAOYSA-N
XLogP2.92
TPSA120.46 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 52.92
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-(1-ethanimidoylpiperidin-4-yl)oxy-3-fluoroanilino]prop-1-enyl]benzenecarboximidamide
CID 73437150
3-[3-[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-(trifluoromethyl)anilino]prop-1-enyl]benzenecarboximidamide
CID 73437147
4-hydroxy-3-[(E)-3-(3-piperidin-4-yloxyanilino)prop-1-enyl]benzenecarboximidamide
CID 139942265
5-[[3-(3-carbamimidoylphenyl)phenyl]methylamino]-2-(1-ethanimidoylpiperidin-4-yl)oxybenzoic acid
CID 18318137
ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
CID 73450067
ethyl 2-[(3-bromo-4-piperidin-4-yloxyphenyl)-[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]sulfamoyl]acetate
CID 18542703
3-[3-[[4-piperidin-4-yloxy-3-(trifluoromethyl)anilino]methyl]phenyl]benzenecarboximidamide
CID 18318152
2-[[(E)-3-(3-carbamimidoylphenyl)prop-2-enyl]-[3-carbamoyl-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 10281034
2-[[3-[[(E)-3-(3-carbamimidoylphenyl)-2-methylprop-2-enyl]carbamoyl]-4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl]acetic acid
CID 69469730
ethyl 2-[3-(3-carbamimidoylphenyl)prop-2-enyl-(3-carbamoyl-5-chloro-4-piperidin-4-yloxyphenyl)sulfamoyl]acetate
CID 73450136
4-(3-carbamimidoylphenyl)but-3-enoic acid
CID 170483511
2-[2-[3-(3-carbamimidoylphenyl)prop-2-enylamino]phenyl]acetamide
CID 158148399

Frequently Asked Questions

What is the IUPAC name of 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid?
The IUPAC name of 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid (CID 70167650) is 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid.
What is the SMILES notation for 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid?
The canonical SMILES for 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid is [H]/N=C(\N)c1cccc(C=CCNc2ccc(OC3CCNCC3)c(C(=O)O)c2)c1.
What is the InChIKey of 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid?
The InChIKey is BVUJKTJVKIQFPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c23-21(24)16-5-1-3-15(13-16)4-2-10-26-17-6-7-20(19(14-17)22(27)28)29-18-8-11-25-12-9-18/h1-7,13-14,18,25-26H,8-12H2,(H3,23,24)(H,27,28).
What are the key properties of 5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid?
5-[3-(3-carbamimidoylphenyl)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid has a molecular weight of 394.48 g/mol, XLogP of 2.92, 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)prop-2-enylamino]-2-piperidin-4-yloxybenzoic acid is sourced from PubChem (CID 70167650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).