4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide

C22H30N4O2 — CID 139942319

IUPAC4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(CCCNc2ccc(OC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H30N4O2/c1-26-13-10-20(11-14-26)28-19-7-5-18(6-8-19)25-12-2-3-16-15-17(22(23)24)4-9-21(16)27/h4-9,15,20,25,27H,2-3,10-14H2,1H3,(H3,23,24)
InChIKeyLOCOJPSHPAPBBZ-UHFFFAOYSA-N
MW382.51 g/mol
LogP3.19
Rot. Bonds8

About 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide

4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide (PubChem CID 139942319) has the molecular formula C22H30N4O2 and a molecular weight of 382.51 g/mol. Its IUPAC name is 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide.

Molecular Properties

Compound Name4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide
PubChem CID139942319
Molecular FormulaC22H30N4O2
Molecular Weight382.51 g/mol
Exact Mass382.24
IUPAC Name4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1ccc(O)c(CCCNc2ccc(OC3CCN(C)CC3)cc2)c1
InChIInChI=1S/C22H30N4O2/c1-26-13-10-20(11-14-26)28-19-7-5-18(6-8-19)25-12-2-3-16-15-17(22(23)24)4-9-21(16)27/h4-9,15,20,25,27H,2-3,10-14H2,1H3,(H3,23,24)
InChIKeyLOCOJPSHPAPBBZ-UHFFFAOYSA-N
XLogP3.19
TPSA94.60 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.51
LogP ≤ 53.19
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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)oxyanilino]prop-1-enyl]-4-hydroxybenzenecarboximidamide
CID 139942269
3-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 82799029
2-bromo-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 107279600
4-[7-(4-carbamimidoylanilino)heptylamino]benzenecarboximidamide
CID 122182389
2-chloro-4-(1-methylpiperidin-4-yl)oxybenzenecarboximidamide
CID 55154725
7-[[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]sulfamoyl-methylsulfonylamino]methyl]naphthalene-2-carboximidamide
CID 67597865
[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl] 3-(7-carbamimidoylnaphthalen-2-yl)propanoate
CID 67593451
7-[2-[4-(1-ethanimidoylpyrrolidin-3-yl)oxyphenyl]propyl]naphthalene-2-carboximidamide
CID 22944153
methyl 4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]benzoate
CID 15486827
bis[4-(1-methylpiperidin-4-yl)oxyphenyl]methanone
CID 56983177
2-[2-[4-[(3S)-1-ethanimidoylpyrrolidin-3-yl]oxyphenyl]ethyl]-1-benzofuran-5-carboximidamide;dihydrochloride
CID 45263195
3-[4-carbamimidoyl-2-[2-[[4-(1-ethanimidoylpiperidin-4-yl)oxybenzoyl]amino]ethoxy]phenyl]-2-oxopropanoic acid;bis(2,2,2-trifluoroacetic acid)
CID 87591095

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide?
The IUPAC name of 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide (CID 139942319) is 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide.
What is the SMILES notation for 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide?
The canonical SMILES for 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide is [H]/N=C(\N)c1ccc(O)c(CCCNc2ccc(OC3CCN(C)CC3)cc2)c1.
What is the InChIKey of 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide?
The InChIKey is LOCOJPSHPAPBBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30N4O2/c1-26-13-10-20(11-14-26)28-19-7-5-18(6-8-19)25-12-2-3-16-15-17(22(23)24)4-9-21(16)27/h4-9,15,20,25,27H,2-3,10-14H2,1H3,(H3,23,24).
What are the key properties of 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide?
4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide has a molecular weight of 382.51 g/mol, XLogP of 3.19, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-3-[3-[4-(1-methylpiperidin-4-yl)oxyanilino]propyl]benzenecarboximidamide is sourced from PubChem (CID 139942319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).