2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

C31H35ClN2O5 — CID 71260018

IUPAC2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCOc1ccc(COc2ccc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H35ClN2O5/c1-34-23-8-9-24(34)17-22(16-23)33-31(35)27-14-15-28(38-18-20-4-10-25(36-2)11-5-20)30(29(27)32)39-19-21-6-12-26(37-3)13-7-21/h4-7,10-15,22-24H,8-9,16-19H2,1-3H3,(H,33,35)/t22?,23-,24+
InChIKeyDVLGXILQKYJVJX-CWAQXLGLSA-N
MW551.08 g/mol
LogP5.87
Rot. Bonds10

About 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (PubChem CID 71260018) has the molecular formula C31H35ClN2O5 and a molecular weight of 551.08 g/mol. Its IUPAC name is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.

Molecular Properties

Compound Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
PubChem CID71260018
Molecular FormulaC31H35ClN2O5
Molecular Weight551.08 g/mol
Exact Mass550.22
IUPAC Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
SMILESCOc1ccc(COc2ccc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C31H35ClN2O5/c1-34-23-8-9-24(34)17-22(16-23)33-31(35)27-14-15-28(38-18-20-4-10-25(36-2)11-5-20)30(29(27)32)39-19-21-6-12-26(37-3)13-7-21/h4-7,10-15,22-24H,8-9,16-19H2,1-3H3,(H,33,35)/t22?,23-,24+
InChIKeyDVLGXILQKYJVJX-CWAQXLGLSA-N
XLogP5.87
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.08
LogP ≤ 55.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-N-[(1R,5S)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]-2-oxoacetamide
CID 90127440
(2S)-2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]-4-hydroxybutanoic acid
CID 90395237
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
CID 139576821
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
CID 58374002
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-ethylmorpholin-4-yl]methanone
CID 159258985
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535
(2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid
CID 155773364
[(3S)-3-(bromomethyl)morpholin-4-yl]-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]methanone
CID 154612315
2,3-dimethoxy-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 13053662

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide (CID 71260018) is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide.
What is the SMILES notation for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The canonical SMILES for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is COc1ccc(COc2ccc(C(=O)NC3C[C@H]4CC[C@@H](C3)N4C)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
The InChIKey is DVLGXILQKYJVJX-CWAQXLGLSA-N. The full InChI is InChI=1S/C31H35ClN2O5/c1-34-23-8-9-24(34)17-22(16-23)33-31(35)27-14-15-28(38-18-20-4-10-25(36-2)11-5-20)30(29(27)32)39-19-21-6-12-26(37-3)13-7-21/h4-7,10-15,22-24H,8-9,16-19H2,1-3H3,(H,33,35)/t22?,23-,24+.
What are the key properties of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide?
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide has a molecular weight of 551.08 g/mol, XLogP of 5.87, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide is sourced from PubChem (CID 71260018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).