[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate

C40H45Cl2N3O3 — CID 175389982

IUPAC[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate
SMILESCC(NC1CC(C)(C)NC(C)(C)C1)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)OC(=O)NC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H45Cl2N3O3/c1-25(43-27-22-39(2,3)45-40(4,5)23-27)36(21-26-17-19-28(20-18-26)47-24-33-34(41)15-10-16-35(33)42)48-38(46)44-37-31-13-8-6-11-29(31)30-12-7-9-14-32(30)37/h6-20,25,27,36-37,43,45H,21-24H2,1-5H3,(H,44,46)
InChIKeyOYLBPIRCRYXGDA-UHFFFAOYSA-N
MW686.72 g/mol
LogP9.27
Rot. Bonds10

About [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate

[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate (PubChem CID 175389982) has the molecular formula C40H45Cl2N3O3 and a molecular weight of 686.72 g/mol. Its IUPAC name is [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate.

Molecular Properties

Compound Name[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate
PubChem CID175389982
Molecular FormulaC40H45Cl2N3O3
Molecular Weight686.72 g/mol
Exact Mass685.28
IUPAC Name[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate
SMILESCC(NC1CC(C)(C)NC(C)(C)C1)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)OC(=O)NC1c2ccccc2-c2ccccc21
InChIInChI=1S/C40H45Cl2N3O3/c1-25(43-27-22-39(2,3)45-40(4,5)23-27)36(21-26-17-19-28(20-18-26)47-24-33-34(41)15-10-16-35(33)42)48-38(46)44-37-31-13-8-6-11-29(31)30-12-7-9-14-32(30)37/h6-20,25,27,36-37,43,45H,21-24H2,1-5H3,(H,44,46)
InChIKeyOYLBPIRCRYXGDA-UHFFFAOYSA-N
XLogP9.27
TPSA71.62 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.72
LogP ≤ 59.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate with MolForge

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Related Compounds

(2S)-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[[2-(3-fluoro-4-phenylphenyl)acetyl]amino]-N-(2,2,6,6-tetramethylpiperidin-4-yl)propanamide
CID 70668124
methyl 2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 22386629
(2R)-2-amino-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 56777094
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methylamino]propanoic acid
CID 66528329
(2S)-2-[[(1S,3R)-3-acetyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoic acid
CID 59077136
N-[4-[(2,6-dichlorophenyl)methoxy]phenyl]acetamide
CID 7640056
2-[[4-[(2,6-dichlorophenyl)methoxy]phenyl]methyl]-3-ethoxy-3-oxopropanoic acid
CID 70021605
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2,2,5-trimethyl-1,3-dioxolane-4-carbonyl)amino]propanoic acid
CID 11190852
3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-2-[(2-methyl-3-oxopropanoyl)amino]propanoic acid
CID 20758732
trans-(1R,3S)-3-[[(2S)-1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 59077083
methyl (2S)-2-[[(1S,3R)-3-carbamoyl-2,2,3-trimethylcyclopentanecarbonyl]amino]-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propanoate
CID 59079951
3-[[1-carboxy-3-[4-[(2,6-dichlorophenyl)methoxy]phenyl]propan-2-yl]carbamoyl]-1,2,2-trimethylcyclopentane-1-carboxylic acid
CID 22898775

Frequently Asked Questions

What is the IUPAC name of [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate?
The IUPAC name of [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate (CID 175389982) is [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate.
What is the SMILES notation for [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate?
The canonical SMILES for [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate is CC(NC1CC(C)(C)NC(C)(C)C1)C(Cc1ccc(OCc2c(Cl)cccc2Cl)cc1)OC(=O)NC1c2ccccc2-c2ccccc21.
What is the InChIKey of [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate?
The InChIKey is OYLBPIRCRYXGDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H45Cl2N3O3/c1-25(43-27-22-39(2,3)45-40(4,5)23-27)36(21-26-17-19-28(20-18-26)47-24-33-34(41)15-10-16-35(33)42)48-38(46)44-37-31-13-8-6-11-29(31)30-12-7-9-14-32(30)37/h6-20,25,27,36-37,43,45H,21-24H2,1-5H3,(H,44,46).
What are the key properties of [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate?
[1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate has a molecular weight of 686.72 g/mol, XLogP of 9.27, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [1-[4-[(2,6-dichlorophenyl)methoxy]phenyl]-3-[(2,2,6,6-tetramethylpiperidin-4-yl)amino]butan-2-yl] N-(9H-fluoren-9-yl)carbamate is sourced from PubChem (CID 175389982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).