(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide

C21H34ClNO4 — CID 100727907

IUPAC(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide
SMILESCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C21H34ClNO4/c1-7-9-12-21(5,27-8-2)19(24)23-16-10-11-18(17(22)15-16)26-14-13-20(3,4)25-6/h10-11,15H,7-9,12-14H2,1-6H3,(H,23,24)/t21-/m0/s1
InChIKeyULULSCBLWMPBHC-NRFANRHFSA-N
MW399.96 g/mol
LogP5.46
Rot. Bonds12

About (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide

(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide (PubChem CID 100727907) has the molecular formula C21H34ClNO4 and a molecular weight of 399.96 g/mol. Its IUPAC name is (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide.

Molecular Properties

Compound Name(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide
PubChem CID100727907
Molecular FormulaC21H34ClNO4
Molecular Weight399.96 g/mol
Exact Mass399.22
IUPAC Name(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide
SMILESCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1
InChIInChI=1S/C21H34ClNO4/c1-7-9-12-21(5,27-8-2)19(24)23-16-10-11-18(17(22)15-16)26-14-13-20(3,4)25-6/h10-11,15H,7-9,12-14H2,1-6H3,(H,23,24)/t21-/m0/s1
InChIKeyULULSCBLWMPBHC-NRFANRHFSA-N
XLogP5.46
TPSA56.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.96
LogP ≤ 55.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methyl-2-propoxyhexanamide
CID 100742589
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2-methylhexanamide
CID 100727920
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 133246109
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2-methylheptanamide
CID 100729354
N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-methoxy-2-methylbutanamide
CID 133245895
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methyl-2-propoxyheptanamide
CID 100712148
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-methoxy-2-methylheptanamide
CID 100702581
(2S)-N-(3-cyano-4-propoxyphenyl)-2-ethoxy-2-methylhexanamide
CID 100760858
(2R)-N-[3-chloro-4-(2-methoxyethoxy)phenyl]-2-ethoxy-2,4-dimethylpentanamide
CID 100724136
(2S)-N-(4-butoxy-3-cyanophenyl)-2-ethoxy-2-methylheptanamide
CID 100761338
methyl 2-ethoxy-5-[[(2R)-2-ethoxy-2-methylhexanoyl]amino]benzoate
CID 100760661
(2R)-N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-2-methoxy-2-methylhexanamide
CID 100701055

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide?
The IUPAC name of (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide (CID 100727907) is (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide.
What is the SMILES notation for (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide?
The canonical SMILES for (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide is CCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCC(C)(C)OC)c(Cl)c1.
What is the InChIKey of (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide?
The InChIKey is ULULSCBLWMPBHC-NRFANRHFSA-N. The full InChI is InChI=1S/C21H34ClNO4/c1-7-9-12-21(5,27-8-2)19(24)23-16-10-11-18(17(22)15-16)26-14-13-20(3,4)25-6/h10-11,15H,7-9,12-14H2,1-6H3,(H,23,24)/t21-/m0/s1.
What are the key properties of (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide?
(2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide has a molecular weight of 399.96 g/mol, XLogP of 5.46, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[3-chloro-4-(3-methoxy-3-methylbutoxy)phenyl]-2-ethoxy-2-methylhexanamide is sourced from PubChem (CID 100727907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).