3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide

C27H30N6O3 — CID 18318130

IUPAC3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C27H30N6O3/c1-18(28)32-12-10-24(11-13-32)36-26-9-8-23(16-25(26)33(34)35)31-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(29)30/h2-9,14-16,24,28,31H,10-13,17H2,1H3,(H3,29,30)/b28-18+
InChIKeyXZUDLMLPCQEKES-MTDXEUNCSA-N
MW486.58 g/mol
LogP5.00
Rot. Bonds8

About 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide

3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide (PubChem CID 18318130) has the molecular formula C27H30N6O3 and a molecular weight of 486.58 g/mol. Its IUPAC name is 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide.

Molecular Properties

Compound Name3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide
PubChem CID18318130
Molecular FormulaC27H30N6O3
Molecular Weight486.58 g/mol
Exact Mass486.24
IUPAC Name3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide
SMILES[H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c([N+](=O)[O-])c3)c2)c1
InChIInChI=1S/C27H30N6O3/c1-18(28)32-12-10-24(11-13-32)36-26-9-8-23(16-25(26)33(34)35)31-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(29)30/h2-9,14-16,24,28,31H,10-13,17H2,1H3,(H3,29,30)/b28-18+
InChIKeyXZUDLMLPCQEKES-MTDXEUNCSA-N
XLogP5.00
TPSA141.36 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.58
LogP ≤ 55.00
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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'}, {'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 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide?
The IUPAC name of 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide (CID 18318130) is 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide.
What is the SMILES notation for 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide?
The canonical SMILES for 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide is [H]/N=C(\N)c1cccc(-c2cccc(CNc3ccc(OC4CCN(/C(C)=N/[H])CC4)c([N+](=O)[O-])c3)c2)c1.
What is the InChIKey of 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide?
The InChIKey is XZUDLMLPCQEKES-MTDXEUNCSA-N. The full InChI is InChI=1S/C27H30N6O3/c1-18(28)32-12-10-24(11-13-32)36-26-9-8-23(16-25(26)33(34)35)31-17-19-4-2-5-20(14-19)21-6-3-7-22(15-21)27(29)30/h2-9,14-16,24,28,31H,10-13,17H2,1H3,(H3,29,30)/b28-18+.
What are the key properties of 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide?
3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide has a molecular weight of 486.58 g/mol, XLogP of 5.00, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[[4-(1-ethanimidoylpiperidin-4-yl)oxy-3-nitroanilino]methyl]phenyl]benzenecarboximidamide is sourced from PubChem (CID 18318130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).