N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide

C32H47Cl3N2O5 — CID 143775969

IUPACN-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
SMILESCCCC(C)(C(=O)N[C@@H](CO)c1ccc(Cl)c(O)c1)c1ccc(Cl)c(Cl)c1.CCCC(CCC)N(CCOC)C(C)=O
InChIInChI=1S/C20H22Cl3NO3.C12H25NO2/c1-3-8-20(2,13-5-7-14(21)16(23)10-13)19(27)24-17(11-25)12-4-6-15(22)18(26)9-12;1-5-7-12(8-6-2)13(11(3)14)9-10-15-4/h4-7,9-10,17,25-26H,3,8,11H2,1-2H3,(H,24,27);12H,5-10H2,1-4H3/t17-,20?;/m0./s1
InChIKeyBVSGJMWHSJNVIX-KIJCEBLBSA-N
MW646.10 g/mol
LogP7.71
Rot. Bonds15

About N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide

N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide (PubChem CID 143775969) has the molecular formula C32H47Cl3N2O5 and a molecular weight of 646.10 g/mol. Its IUPAC name is N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
PubChem CID143775969
Molecular FormulaC32H47Cl3N2O5
Molecular Weight646.10 g/mol
Exact Mass644.26
IUPAC NameN-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
SMILESCCCC(C)(C(=O)N[C@@H](CO)c1ccc(Cl)c(O)c1)c1ccc(Cl)c(Cl)c1.CCCC(CCC)N(CCOC)C(C)=O
InChIInChI=1S/C20H22Cl3NO3.C12H25NO2/c1-3-8-20(2,13-5-7-14(21)16(23)10-13)19(27)24-17(11-25)12-4-6-15(22)18(26)9-12;1-5-7-12(8-6-2)13(11(3)14)9-10-15-4/h4-7,9-10,17,25-26H,3,8,11H2,1-2H3,(H,24,27);12H,5-10H2,1-4H3/t17-,20?;/m0./s1
InChIKeyBVSGJMWHSJNVIX-KIJCEBLBSA-N
XLogP7.71
TPSA99.10 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.10
LogP ≤ 57.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143775970
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
CID 143776033
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-N-[1-(4-chlorophenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylbutanamide
CID 66646116
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959
4-[4-[acetyl(2-methoxyethyl)amino]piperidin-1-yl]-2-(3,4-dichlorophenyl)-2-methyl-N-(1-phenylpropyl)butanamide
CID 74433427
(2R)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(3,4-dichlorophenyl)-2-hydroxyethyl]-2-methyl-5-[4-(2-oxopyrrolidin-1-yl)cyclohexyl]pentanamide
CID 143775943
4-(4-acetamidopiperidin-1-yl)-2-(3,4-dichlorophenyl)-N-[(1S)-1-(4-fluorophenyl)-2-hydroxyethyl]-2-methylbutanamide
CID 58119960
2-(3,4-dichlorophenyl)-N-[1-(4-fluorophenyl)-2-hydroxyethyl]-2-methyl-4-(4-methylsulfonylpiperazin-1-yl)butanamide
CID 76580957
(2R)-2-(4-chlorophenyl)-2-[[2-(3,4-dichlorophenyl)-2-methylpentyl]amino]ethanol;methylcyclopropane;4-methylheptane;propan-2-one
CID 143776054
2-(3,4-dichlorophenyl)-2-(2-methoxyethylamino)ethanol
CID 62543484
N-[1-(3,4-dichlorophenyl)butyl]-3-(dimethylsulfamoyl)-4-methoxybenzamide
CID 60603932
2-(4-chloro-3-methylphenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;1-heptan-4-ylpyrrolidin-2-one
CID 143776051

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide?
The IUPAC name of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide (CID 143775969) is N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide.
What is the SMILES notation for N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide?
The canonical SMILES for N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide is CCCC(C)(C(=O)N[C@@H](CO)c1ccc(Cl)c(O)c1)c1ccc(Cl)c(Cl)c1.CCCC(CCC)N(CCOC)C(C)=O.
What is the InChIKey of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide?
The InChIKey is BVSGJMWHSJNVIX-KIJCEBLBSA-N. The full InChI is InChI=1S/C20H22Cl3NO3.C12H25NO2/c1-3-8-20(2,13-5-7-14(21)16(23)10-13)19(27)24-17(11-25)12-4-6-15(22)18(26)9-12;1-5-7-12(8-6-2)13(11(3)14)9-10-15-4/h4-7,9-10,17,25-26H,3,8,11H2,1-2H3,(H,24,27);12H,5-10H2,1-4H3/t17-,20?;/m0./s1.
What are the key properties of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide?
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide has a molecular weight of 646.10 g/mol, XLogP of 7.71, 15 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chloro-3-hydroxyphenyl)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide is sourced from PubChem (CID 143775969), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).