(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide

C22H36ClNO4 — CID 100742589

IUPAC(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide
SMILESCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C22H36ClNO4/c1-7-9-12-22(5,28-14-8-2)20(25)24-17-10-11-19(18(23)16-17)27-15-13-21(3,4)26-6/h10-11,16H,7-9,12-15H2,1-6H3,(H,24,25)/t22-/m1/s1
InChIKeyQCJDZRSJAYHWLA-JOCHJYFZSA-N
MW413.99 g/mol
LogP5.85
Rot. Bonds13

About (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide

(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide (PubChem CID 100742589) has the molecular formula C22H36ClNO4 and a molecular weight of 413.99 g/mol. Its IUPAC name is (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide.

Molecular Properties

Compound Name(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide
PubChem CID100742589
Molecular FormulaC22H36ClNO4
Molecular Weight413.99 g/mol
Exact Mass413.23
IUPAC Name(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide
SMILESCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C22H36ClNO4/c1-7-9-12-22(5,28-14-8-2)20(25)24-17-10-11-19(18(23)16-17)27-15-13-21(3,4)26-6/h10-11,16H,7-9,12-15H2,1-6H3,(H,24,25)/t22-/m1/s1
InChIKeyQCJDZRSJAYHWLA-JOCHJYFZSA-N
XLogP5.85
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.99
LogP ≤ 55.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100727907
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 133246109
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100712148
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 133245895
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100727920
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2-methylheptanamide
CID 100729354
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 100702581
methyl 2-butoxy-5-[(2-methyl-2-propoxyhexanoyl)amino]benzoate
CID 133205347
methyl 5-[[(2S)-2-methyl-2-propoxyhexanoyl]amino]-2-propoxybenzoate
CID 100765782
(2S)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2,4-dimethyl-2-propoxypentanamide
CID 100739354
methyl 2-butoxy-5-[(2-methyl-2-propoxypentanoyl)amino]benzoate
CID 133204105
N-(3-cyano-4-methoxyphenyl)-2-methyl-2-propoxyhexanamide
CID 133205355

Frequently Asked Questions

What is the IUPAC name of (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide?
The IUPAC name of (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide (CID 100742589) is (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide.
What is the SMILES notation for (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide?
The canonical SMILES for (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide is CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1.
What is the InChIKey of (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide?
The InChIKey is QCJDZRSJAYHWLA-JOCHJYFZSA-N. The full InChI is InChI=1S/C22H36ClNO4/c1-7-9-12-22(5,28-14-8-2)20(25)24-17-10-11-19(18(23)16-17)27-15-13-21(3,4)26-6/h10-11,16H,7-9,12-15H2,1-6H3,(H,24,25)/t22-/m1/s1.
What are the key properties of (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide?
(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide has a molecular weight of 413.99 g/mol, XLogP of 5.85, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide is sourced from PubChem (CID 100742589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).