4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide

C27H30N6O — CID 22100735

IUPAC4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc32)c2ccccc12
InChIInChI=1S/C27H30N6O/c1-17(28)32-13-11-20(12-14-32)34-21-8-10-26-25(15-21)31-18(2)33(26)16-19-7-9-24(27(29)30)23-6-4-3-5-22(19)23/h3-10,15,20,28H,11-14,16H2,1-2H3,(H3,29,30)/b28-17+
InChIKeyOHSDVYINQLDSAB-OGLMXYFKSA-N
MW454.58 g/mol
LogP4.67
Rot. Bonds5

About 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide

4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide (PubChem CID 22100735) has the molecular formula C27H30N6O and a molecular weight of 454.58 g/mol. Its IUPAC name is 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide.

Molecular Properties

Compound Name4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
PubChem CID22100735
Molecular FormulaC27H30N6O
Molecular Weight454.58 g/mol
Exact Mass454.25
IUPAC Name4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide
SMILES[H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc32)c2ccccc12
InChIInChI=1S/C27H30N6O/c1-17(28)32-13-11-20(12-14-32)34-21-8-10-26-25(15-21)31-18(2)33(26)16-19-7-9-24(27(29)30)23-6-4-3-5-22(19)23/h3-10,15,20,28H,11-14,16H2,1-2H3,(H3,29,30)/b28-17+
InChIKeyOHSDVYINQLDSAB-OGLMXYFKSA-N
XLogP4.67
TPSA104.01 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.58
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'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 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
The IUPAC name of 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide (CID 22100735) is 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide.
What is the SMILES notation for 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
The canonical SMILES for 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide is [H]/N=C(\N)c1ccc(Cn2c(C)nc3cc(OC4CCN(/C(C)=N/[H])CC4)ccc32)c2ccccc12.
What is the InChIKey of 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
The InChIKey is OHSDVYINQLDSAB-OGLMXYFKSA-N. The full InChI is InChI=1S/C27H30N6O/c1-17(28)32-13-11-20(12-14-32)34-21-8-10-26-25(15-21)31-18(2)33(26)16-19-7-9-24(27(29)30)23-6-4-3-5-22(19)23/h3-10,15,20,28H,11-14,16H2,1-2H3,(H3,29,30)/b28-17+.
What are the key properties of 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide?
4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide has a molecular weight of 454.58 g/mol, XLogP of 4.67, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-methylbenzimidazol-1-yl]methyl]naphthalene-1-carboximidamide is sourced from PubChem (CID 22100735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).