7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide

C28H31N7O3 — CID 10481558

IUPAC7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(Cn3c(CC)nc4c([N+](=O)[O-])c(OC5CCN(/C(C)=N/[H])CC5)ccc43)cc2c1
InChIInChI=1S/C28H31N7O3/c1-3-25-32-26-23(34(25)16-18-4-5-19-6-7-20(28(30)31)15-21(19)14-18)8-9-24(27(26)35(36)37)38-22-10-12-33(13-11-22)17(2)29/h4-9,14-15,22,29H,3,10-13,16H2,1-2H3,(H3,30,31)/b29-17+
InChIKeyJPZAPLAFJYUWQP-STBIYBPSSA-N
MW513.60 g/mol
LogP4.83
Rot. Bonds7

About 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide

7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide (PubChem CID 10481558) has the molecular formula C28H31N7O3 and a molecular weight of 513.60 g/mol. Its IUPAC name is 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide.

Molecular Properties

Compound Name7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
PubChem CID10481558
Molecular FormulaC28H31N7O3
Molecular Weight513.60 g/mol
Exact Mass513.25
IUPAC Name7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide
SMILES[H]/N=C(\N)c1ccc2ccc(Cn3c(CC)nc4c([N+](=O)[O-])c(OC5CCN(/C(C)=N/[H])CC5)ccc43)cc2c1
InChIInChI=1S/C28H31N7O3/c1-3-25-32-26-23(34(25)16-18-4-5-19-6-7-20(28(30)31)15-21(19)14-18)8-9-24(27(26)35(36)37)38-22-10-12-33(13-11-22)17(2)29/h4-9,14-15,22,29H,3,10-13,16H2,1-2H3,(H3,30,31)/b29-17+
InChIKeyJPZAPLAFJYUWQP-STBIYBPSSA-N
XLogP4.83
TPSA147.15 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.60
LogP ≤ 54.83
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?
The IUPAC name of 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide (CID 10481558) is 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide.
What is the SMILES notation for 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?
The canonical SMILES for 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide is [H]/N=C(\N)c1ccc2ccc(Cn3c(CC)nc4c([N+](=O)[O-])c(OC5CCN(/C(C)=N/[H])CC5)ccc43)cc2c1.
What is the InChIKey of 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?
The InChIKey is JPZAPLAFJYUWQP-STBIYBPSSA-N. The full InChI is InChI=1S/C28H31N7O3/c1-3-25-32-26-23(34(25)16-18-4-5-19-6-7-20(28(30)31)15-21(19)14-18)8-9-24(27(26)35(36)37)38-22-10-12-33(13-11-22)17(2)29/h4-9,14-15,22,29H,3,10-13,16H2,1-2H3,(H3,30,31)/b29-17+.
What are the key properties of 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide?
7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide has a molecular weight of 513.60 g/mol, XLogP of 4.83, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[[5-(1-ethanimidoylpiperidin-4-yl)oxy-2-ethyl-4-nitrobenzimidazol-1-yl]methyl]naphthalene-2-carboximidamide is sourced from PubChem (CID 10481558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).