2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide

C35H37ClN2O5 — CID 58374002

IUPAC2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(COc2ccc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H37ClN2O5/c1-40-28-14-10-25(11-15-28)23-42-32-19-18-30(33(36)34(32)43-24-26-12-16-29(41-2)17-13-26)35(39)37-31(22-38-20-6-7-21-38)27-8-4-3-5-9-27/h3-5,8-19,31H,6-7,20-24H2,1-2H3,(H,37,39)/t31-/m1/s1
InChIKeyVDZWHOLLNNXDPS-WJOKGBTCSA-N
MW601.14 g/mol
LogP7.08
Rot. Bonds13

About 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide

2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide (PubChem CID 58374002) has the molecular formula C35H37ClN2O5 and a molecular weight of 601.14 g/mol. Its IUPAC name is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide.

Molecular Properties

Compound Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
PubChem CID58374002
Molecular FormulaC35H37ClN2O5
Molecular Weight601.14 g/mol
Exact Mass600.24
IUPAC Name2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide
SMILESCOc1ccc(COc2ccc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)c(Cl)c2OCc2ccc(OC)cc2)cc1
InChIInChI=1S/C35H37ClN2O5/c1-40-28-14-10-25(11-15-28)23-42-32-19-18-30(33(36)34(32)43-24-26-12-16-29(41-2)17-13-26)35(39)37-31(22-38-20-6-7-21-38)27-8-4-3-5-9-27/h3-5,8-19,31H,6-7,20-24H2,1-2H3,(H,37,39)/t31-/m1/s1
InChIKeyVDZWHOLLNNXDPS-WJOKGBTCSA-N
XLogP7.08
TPSA69.26 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500601.14
LogP ≤ 57.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

(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]-N-[(1S,5R)-8-methyl-8-azabicyclo[3.2.1]octan-3-yl]benzamide
CID 71260018
1-(4-methoxyphenyl)-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]cyclopropane-1-carboxamide
CID 56645217
2-chloro-N-methoxy-3,4-bis[(4-methoxyphenyl)methoxy]-N-methylbenzamide
CID 118460229
[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-[(3R)-3-hydroxypyrrolidin-1-yl]methanone
CID 163288665
(2S)-2-[[2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetyl]amino]-3-(deuteriomethoxy)propanoic acid
CID 155773364
N-[2-[[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]benzoyl]amino]ethylcarbamoyl]sulfamoyl chloride
CID 139576821
N-(1-azabicyclo[2.2.2]octan-4-ylmethyl)-2-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2-oxoacetamide
CID 90127260
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
2-(3-benzyl-2-oxo-1,3-benzoxazol-5-yl)-N-[(1S)-1-[3-[(4-methoxyphenyl)methoxy]phenyl]-2-pyrrolidin-1-ylethyl]acetamide;sulfane
CID 158336586
N-[1-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]thiadiazole-4-carboxamide
CID 75499965
9-[2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]phenyl]-2,8,9-trioxononanoic acid
CID 160853535

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
The IUPAC name of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide (CID 58374002) is 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide.
What is the SMILES notation for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
The canonical SMILES for 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide is COc1ccc(COc2ccc(C(=O)N[C@H](CN3CCCC3)c3ccccc3)c(Cl)c2OCc2ccc(OC)cc2)cc1.
What is the InChIKey of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
The InChIKey is VDZWHOLLNNXDPS-WJOKGBTCSA-N. The full InChI is InChI=1S/C35H37ClN2O5/c1-40-28-14-10-25(11-15-28)23-42-32-19-18-30(33(36)34(32)43-24-26-12-16-29(41-2)17-13-26)35(39)37-31(22-38-20-6-7-21-38)27-8-4-3-5-9-27/h3-5,8-19,31H,6-7,20-24H2,1-2H3,(H,37,39)/t31-/m1/s1.
What are the key properties of 2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide?
2-chloro-3,4-bis[(4-methoxyphenyl)methoxy]-N-[(1S)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide has a molecular weight of 601.14 g/mol, XLogP of 7.08, 13 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)-1-phenyl-2-pyrrolidin-1-ylethyl]benzamide is sourced from PubChem (CID 58374002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).