N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide

C29H32N4O2 — CID 171537403

IUPACN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(C)c3)c2)cc1NC
InChIInChI=1S/C29H32N4O2/c1-18-11-21(7-9-25(18)28(34)33-22-14-29(15-22)16-32-17-29)20-5-4-6-23(12-20)35-24-8-10-26(19(2)30)27(13-24)31-3/h4-13,22,30-32H,14-17H2,1-3H3,(H,33,34)/b30-19+
InChIKeyQZSFQVLJLHYLTE-NDZAJKAJSA-N
MW468.60 g/mol
LogP5.37
Rot. Bonds7

About N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide

N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide (PubChem CID 171537403) has the molecular formula C29H32N4O2 and a molecular weight of 468.60 g/mol. Its IUPAC name is N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide.

Molecular Properties

Compound NameN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
PubChem CID171537403
Molecular FormulaC29H32N4O2
Molecular Weight468.60 g/mol
Exact Mass468.25
IUPAC NameN-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide
SMILES[H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(C)c3)c2)cc1NC
InChIInChI=1S/C29H32N4O2/c1-18-11-21(7-9-25(18)28(34)33-22-14-29(15-22)16-32-17-29)20-5-4-6-23(12-20)35-24-8-10-26(19(2)30)27(13-24)31-3/h4-13,22,30-32H,14-17H2,1-3H3,(H,33,34)/b30-19+
InChIKeyQZSFQVLJLHYLTE-NDZAJKAJSA-N
XLogP5.37
TPSA86.24 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500468.60
LogP ≤ 55.37
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The IUPAC name of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide (CID 171537403) is N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide.
What is the SMILES notation for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The canonical SMILES for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide is [H]/N=C(\C)c1ccc(Oc2cccc(-c3ccc(C(=O)NC4CC5(CNC5)C4)c(C)c3)c2)cc1NC.
What is the InChIKey of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
The InChIKey is QZSFQVLJLHYLTE-NDZAJKAJSA-N. The full InChI is InChI=1S/C29H32N4O2/c1-18-11-21(7-9-25(18)28(34)33-22-14-29(15-22)16-32-17-29)20-5-4-6-23(12-20)35-24-8-10-26(19(2)30)27(13-24)31-3/h4-13,22,30-32H,14-17H2,1-3H3,(H,33,34)/b30-19+.
What are the key properties of N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide?
N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide has a molecular weight of 468.60 g/mol, XLogP of 5.37, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-azaspiro[3.3]heptan-6-yl)-4-[3-[4-ethanimidoyl-3-(methylamino)phenoxy]phenyl]-2-methylbenzamide is sourced from PubChem (CID 171537403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).