3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide

C27H26ClN3O — CID 90078037

IUPAC3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide
SMILESC=C(c1ccccc1)N(C)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1N1CC2CC2C1
InChIInChI=1S/C27H26ClN3O/c1-17(18-6-4-3-5-7-18)30(2)25-11-9-19(14-26(25)31-15-21-12-22(21)16-31)23-13-20(27(29)32)8-10-24(23)28/h3-11,13-14,21-22H,1,12,15-16H2,2H3,(H2,29,32)
InChIKeyAJWSIODIASKQJW-UHFFFAOYSA-N
MW443.98 g/mol
LogP5.67
Rot. Bonds6

About 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide

3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide (PubChem CID 90078037) has the molecular formula C27H26ClN3O and a molecular weight of 443.98 g/mol. Its IUPAC name is 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide.

Molecular Properties

Compound Name3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide
PubChem CID90078037
Molecular FormulaC27H26ClN3O
Molecular Weight443.98 g/mol
Exact Mass443.18
IUPAC Name3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide
SMILESC=C(c1ccccc1)N(C)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1N1CC2CC2C1
InChIInChI=1S/C27H26ClN3O/c1-17(18-6-4-3-5-7-18)30(2)25-11-9-19(14-26(25)31-15-21-12-22(21)16-31)23-13-20(27(29)32)8-10-24(23)28/h3-11,13-14,21-22H,1,12,15-16H2,2H3,(H2,29,32)
InChIKeyAJWSIODIASKQJW-UHFFFAOYSA-N
XLogP5.67
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide?
The IUPAC name of 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide (CID 90078037) is 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide.
What is the SMILES notation for 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide?
The canonical SMILES for 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide is C=C(c1ccccc1)N(C)c1ccc(-c2cc(C(N)=O)ccc2Cl)cc1N1CC2CC2C1.
What is the InChIKey of 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide?
The InChIKey is AJWSIODIASKQJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26ClN3O/c1-17(18-6-4-3-5-7-18)30(2)25-11-9-19(14-26(25)31-15-21-12-22(21)16-31)23-13-20(27(29)32)8-10-24(23)28/h3-11,13-14,21-22H,1,12,15-16H2,2H3,(H2,29,32).
What are the key properties of 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide?
3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide has a molecular weight of 443.98 g/mol, XLogP of 5.67, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(3-azabicyclo[3.1.0]hexan-3-yl)-4-[methyl(1-phenylethenyl)amino]phenyl]-4-chlorobenzamide is sourced from PubChem (CID 90078037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).