N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide

C38H41ClN4O5 — CID 69137046

IUPACN-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide
SMILESCOc1cccc(C(N)=O)c1.O=C(CNC(=O)c1cccc(C(O)c2ccccc2)c1)NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C30H32ClN3O3.C8H9NO2/c31-24-11-9-20(10-12-24)19-34-26-13-14-27(34)17-25(16-26)33-28(35)18-32-30(37)23-8-4-7-22(15-23)29(36)21-5-2-1-3-6-21;1-11-7-4-2-3-6(5-7)8(9)10/h1-12,15,25-27,29,36H,13-14,16-19H2,(H,32,37)(H,33,35);2-5H,1H3,(H2,9,10)
InChIKeyFNVAKDMMZPYJQR-UHFFFAOYSA-N
MW669.22 g/mol
LogP5.26
Rot. Bonds10

About N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide

N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide (PubChem CID 69137046) has the molecular formula C38H41ClN4O5 and a molecular weight of 669.22 g/mol. Its IUPAC name is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide.

Molecular Properties

Compound NameN-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide
PubChem CID69137046
Molecular FormulaC38H41ClN4O5
Molecular Weight669.22 g/mol
Exact Mass668.28
IUPAC NameN-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide
SMILESCOc1cccc(C(N)=O)c1.O=C(CNC(=O)c1cccc(C(O)c2ccccc2)c1)NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1
InChIInChI=1S/C30H32ClN3O3.C8H9NO2/c31-24-11-9-20(10-12-24)19-34-26-13-14-27(34)17-25(16-26)33-28(35)18-32-30(37)23-8-4-7-22(15-23)29(36)21-5-2-1-3-6-21;1-11-7-4-2-3-6(5-7)8(9)10/h1-12,15,25-27,29,36H,13-14,16-19H2,(H,32,37)(H,33,35);2-5H,1H3,(H2,9,10)
InChIKeyFNVAKDMMZPYJQR-UHFFFAOYSA-N
XLogP5.26
TPSA133.99 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500669.22
LogP ≤ 55.26
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide with MolForge

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Related Compounds

N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide
CID 68821614
N-[2-[[(1R,5R)-8-benzyl-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-chlorobenzamide
CID 12002973
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-(cyanomethyl)benzamide
CID 68823852
3-chloro-N-[3-[[(1S,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-3-oxopropyl]benzamide
CID 12003231
5-chloro-N-[2-[[(1R,5R)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-methoxy-4-(methylamino)benzamide
CID 12003417
N-[2-[[(1R,5S)-8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-2-[3-(trifluoromethyl)anilino]benzamide;2-[3-(trifluoromethyl)anilino]benzamide
CID 87718136
N-[1-[(4-chlorophenyl)methyl]piperidin-4-yl]-3-methoxybenzamide
CID 8589988
1-[(1S,5S)-8-[(4-fluorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]-3-(3-methoxyphenyl)urea
CID 98109689
N-[(1S,5S)-9-benzyl-9-azabicyclo[3.3.1]nonan-3-yl]-3,4-dimethoxybenzamide
CID 1461856
3-methoxy-N-[2-oxo-2-[(2-oxo-1-phenylpyrrolidin-3-yl)amino]ethyl]benzamide
CID 136524635
N-(8-benzyl-8-azabicyclo[3.2.1]octan-3-yl)-2,4,5-trimethoxybenzamide
CID 3059383
2-(2-amino-4-chlorophenoxy)-N-[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]acetamide
CID 68821618

Frequently Asked Questions

What is the IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide?
The IUPAC name of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide (CID 69137046) is N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide.
What is the SMILES notation for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide?
The canonical SMILES for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide is COc1cccc(C(N)=O)c1.O=C(CNC(=O)c1cccc(C(O)c2ccccc2)c1)NC1CC2CCC(C1)N2Cc1ccc(Cl)cc1.
What is the InChIKey of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide?
The InChIKey is FNVAKDMMZPYJQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H32ClN3O3.C8H9NO2/c31-24-11-9-20(10-12-24)19-34-26-13-14-27(34)17-25(16-26)33-28(35)18-32-30(37)23-8-4-7-22(15-23)29(36)21-5-2-1-3-6-21;1-11-7-4-2-3-6(5-7)8(9)10/h1-12,15,25-27,29,36H,13-14,16-19H2,(H,32,37)(H,33,35);2-5H,1H3,(H2,9,10).
What are the key properties of N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide?
N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide has a molecular weight of 669.22 g/mol, XLogP of 5.26, 10 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[8-[(4-chlorophenyl)methyl]-8-azabicyclo[3.2.1]octan-3-yl]amino]-2-oxoethyl]-3-[hydroxy(phenyl)methyl]benzamide;3-methoxybenzamide is sourced from PubChem (CID 69137046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).