N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide

C25H31N3O2 — CID 67472456

IUPACN-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide
SMILESCC(=O)Nc1cccc(C(NC(=O)c2c(C)cccc2C)C23CCC(CC2)N3C)c1
InChIInChI=1S/C25H31N3O2/c1-16-7-5-8-17(2)22(16)24(30)27-23(25-13-11-21(12-14-25)28(25)4)19-9-6-10-20(15-19)26-18(3)29/h5-10,15,21,23H,11-14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyZBHQQEWIKSHUDP-UHFFFAOYSA-N
MW405.54 g/mol
LogP4.36
Rot. Bonds5

About N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide

N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide (PubChem CID 67472456) has the molecular formula C25H31N3O2 and a molecular weight of 405.54 g/mol. Its IUPAC name is N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide.

Molecular Properties

Compound NameN-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide
PubChem CID67472456
Molecular FormulaC25H31N3O2
Molecular Weight405.54 g/mol
Exact Mass405.24
IUPAC NameN-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide
SMILESCC(=O)Nc1cccc(C(NC(=O)c2c(C)cccc2C)C23CCC(CC2)N3C)c1
InChIInChI=1S/C25H31N3O2/c1-16-7-5-8-17(2)22(16)24(30)27-23(25-13-11-21(12-14-25)28(25)4)19-9-6-10-20(15-19)26-18(3)29/h5-10,15,21,23H,11-14H2,1-4H3,(H,26,29)(H,27,30)
InChIKeyZBHQQEWIKSHUDP-UHFFFAOYSA-N
XLogP4.36
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.54
LogP ≤ 54.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide?
The IUPAC name of N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide (CID 67472456) is N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide.
What is the SMILES notation for N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide?
The canonical SMILES for N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide is CC(=O)Nc1cccc(C(NC(=O)c2c(C)cccc2C)C23CCC(CC2)N3C)c1.
What is the InChIKey of N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide?
The InChIKey is ZBHQQEWIKSHUDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31N3O2/c1-16-7-5-8-17(2)22(16)24(30)27-23(25-13-11-21(12-14-25)28(25)4)19-9-6-10-20(15-19)26-18(3)29/h5-10,15,21,23H,11-14H2,1-4H3,(H,26,29)(H,27,30).
What are the key properties of N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide?
N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide has a molecular weight of 405.54 g/mol, XLogP of 4.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-acetamidophenyl)-(7-methyl-7-azabicyclo[2.2.1]heptan-1-yl)methyl]-2,6-dimethylbenzamide is sourced from PubChem (CID 67472456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).