N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide

C20H22Cl3NO2 — CID 143776033

IUPACN-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
SMILESCCCC(C)(C(=O)N[C@H](C)c1ccc(Cl)c(O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl3NO2/c1-4-9-20(3,14-6-8-15(21)17(23)11-14)19(26)24-12(2)13-5-7-16(22)18(25)10-13/h5-8,10-12,25H,4,9H2,1-3H3,(H,24,26)/t12-,20?/m1/s1
InChIKeyZWWMSUSGGWDPEJ-ZRIYNBNISA-N
MW414.76 g/mol
LogP6.29
Rot. Bonds6

About N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide

N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide (PubChem CID 143776033) has the molecular formula C20H22Cl3NO2 and a molecular weight of 414.76 g/mol. Its IUPAC name is N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide.

Molecular Properties

Compound NameN-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
PubChem CID143776033
Molecular FormulaC20H22Cl3NO2
Molecular Weight414.76 g/mol
Exact Mass413.07
IUPAC NameN-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide
SMILESCCCC(C)(C(=O)N[C@H](C)c1ccc(Cl)c(O)c1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C20H22Cl3NO2/c1-4-9-20(3,14-6-8-15(21)17(23)11-14)19(26)24-12(2)13-5-7-16(22)18(25)10-13/h5-8,10-12,25H,4,9H2,1-3H3,(H,24,26)/t12-,20?/m1/s1
InChIKeyZWWMSUSGGWDPEJ-ZRIYNBNISA-N
XLogP6.29
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500414.76
LogP ≤ 56.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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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)-2-hydroxyethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide;N-heptan-4-yl-N-(2-methoxyethyl)acetamide
CID 143775969
2-(3,4-dichlorophenyl)-2-methyl-N-[(1S)-1-phenylpropyl]pentanamide;ethane;4-methylheptane;propan-2-one
CID 143775959
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]-2-ethylbutanamide
CID 79814263
N-[1-(3,4-dichlorophenyl)ethyl]-2,2,2-trifluoroacetamide
CID 62490766
2-amino-N-[1-(3-chloro-4-fluorophenyl)ethyl]-2-methylpentanamide
CID 119745685
2-(3,4-dichlorophenyl)-N-[[4-fluoro-3-(trifluoromethyl)phenyl]methyl]-2-methylpentanamide
CID 143776014
(2R)-2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 103794045
N-[1-(3,4-dichlorophenyl)ethyl]-3-(ethylamino)butanamide
CID 62839086
2-amino-N-[1-(3,4-dichlorophenyl)ethyl]pentanamide
CID 61249825
N-[(1S)-1-(4-tert-butylphenyl)ethyl]-2-[(3,4-dichlorophenyl)methylsulfanyl]acetamide
CID 28569554
2-amino-N-[1-(3,4-difluorophenyl)ethyl]-2-methylpentanamide
CID 60847704

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide?
The IUPAC name of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide (CID 143776033) is N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide.
What is the SMILES notation for N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide?
The canonical SMILES for N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide is CCCC(C)(C(=O)N[C@H](C)c1ccc(Cl)c(O)c1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide?
The InChIKey is ZWWMSUSGGWDPEJ-ZRIYNBNISA-N. The full InChI is InChI=1S/C20H22Cl3NO2/c1-4-9-20(3,14-6-8-15(21)17(23)11-14)19(26)24-12(2)13-5-7-16(22)18(25)10-13/h5-8,10-12,25H,4,9H2,1-3H3,(H,24,26)/t12-,20?/m1/s1.
What are the key properties of N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide?
N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide has a molecular weight of 414.76 g/mol, XLogP of 6.29, 6 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-(4-chloro-3-hydroxyphenyl)ethyl]-2-(3,4-dichlorophenyl)-2-methylpentanamide is sourced from PubChem (CID 143776033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).