2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol

C27H29N5O2 — CID 142650099

IUPAC2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol
SMILES[H]/N=C(\C)N1CCC(Oc2ccc(CNc3ccc(O)c(-c4nc5ccccc5[nH]4)c3)cc2)CC1
InChIInChI=1S/C27H29N5O2/c1-18(28)32-14-12-22(13-15-32)34-21-9-6-19(7-10-21)17-29-20-8-11-26(33)23(16-20)27-30-24-4-2-3-5-25(24)31-27/h2-11,16,22,28-29,33H,12-15,17H2,1H3,(H,30,31)/b28-18+
InChIKeyFBPUYHXPNWBQIJ-MTDXEUNCSA-N
MW455.56 g/mol
LogP5.39
Rot. Bonds6

About 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol

2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol (PubChem CID 142650099) has the molecular formula C27H29N5O2 and a molecular weight of 455.56 g/mol. Its IUPAC name is 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol.

Molecular Properties

Compound Name2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol
PubChem CID142650099
Molecular FormulaC27H29N5O2
Molecular Weight455.56 g/mol
Exact Mass455.23
IUPAC Name2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol
SMILES[H]/N=C(\C)N1CCC(Oc2ccc(CNc3ccc(O)c(-c4nc5ccccc5[nH]4)c3)cc2)CC1
InChIInChI=1S/C27H29N5O2/c1-18(28)32-14-12-22(13-15-32)34-21-9-6-19(7-10-21)17-29-20-8-11-26(33)23(16-20)27-30-24-4-2-3-5-25(24)31-27/h2-11,16,22,28-29,33H,12-15,17H2,1H3,(H,30,31)/b28-18+
InChIKeyFBPUYHXPNWBQIJ-MTDXEUNCSA-N
XLogP5.39
TPSA97.26 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500455.56
LogP ≤ 55.39
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroquinone', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol?
The IUPAC name of 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol (CID 142650099) is 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol.
What is the SMILES notation for 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol?
The canonical SMILES for 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol is [H]/N=C(\C)N1CCC(Oc2ccc(CNc3ccc(O)c(-c4nc5ccccc5[nH]4)c3)cc2)CC1.
What is the InChIKey of 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol?
The InChIKey is FBPUYHXPNWBQIJ-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H29N5O2/c1-18(28)32-14-12-22(13-15-32)34-21-9-6-19(7-10-21)17-29-20-8-11-26(33)23(16-20)27-30-24-4-2-3-5-25(24)31-27/h2-11,16,22,28-29,33H,12-15,17H2,1H3,(H,30,31)/b28-18+.
What are the key properties of 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol?
2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol has a molecular weight of 455.56 g/mol, XLogP of 5.39, 6 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1H-benzimidazol-2-yl)-4-[[4-(1-ethanimidoylpiperidin-4-yl)oxyphenyl]methylamino]phenol is sourced from PubChem (CID 142650099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).