(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide

C24H40N2O3 — CID 100741799

IUPAC(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
SMILESCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C24H40N2O3/c1-4-6-15-24(3,29-19-5-2)23(27)25-21-11-13-22(14-12-21)28-20-18-26-16-9-7-8-10-17-26/h11-14H,4-10,15-20H2,1-3H3,(H,25,27)/t24-/m0/s1
InChIKeyHEANBACKXWOYCM-DEOSSOPVSA-N
MW404.60 g/mol
LogP5.26
Rot. Bonds12

About (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide

(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide (PubChem CID 100741799) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide.

Molecular Properties

Compound Name(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
PubChem CID100741799
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
SMILESCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C24H40N2O3/c1-4-6-15-24(3,29-19-5-2)23(27)25-21-11-13-22(14-12-21)28-20-18-26-16-9-7-8-10-17-26/h11-14H,4-10,15-20H2,1-3H3,(H,25,27)/t24-/m0/s1
InChIKeyHEANBACKXWOYCM-DEOSSOPVSA-N
XLogP5.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propoxyhexanamide
CID 100741866
(2R)-2-methyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 100739757
(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
CID 100743201
(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
CID 100728392
2-ethoxy-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanamide
CID 133246685
(2R)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
CID 100728383
(2R)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]heptanamide
CID 100701698
(2R)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butanamide
CID 100737524
2,4-dimethyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 133247011
(2R)-2-methyl-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxyheptanamide
CID 100743056
(2R)-2-methyl-2-propoxy-N-(4-propoxyphenyl)hexanamide
CID 100741376
(2S)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]pentanamide
CID 100697324

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide?
The IUPAC name of (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide (CID 100741799) is (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide.
What is the SMILES notation for (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide?
The canonical SMILES for (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide is CCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide?
The InChIKey is HEANBACKXWOYCM-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-4-6-15-24(3,29-19-5-2)23(27)25-21-11-13-22(14-12-21)28-20-18-26-16-9-7-8-10-17-26/h11-14H,4-10,15-20H2,1-3H3,(H,25,27)/t24-/m0/s1.
What are the key properties of (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide?
(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide has a molecular weight of 404.60 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide is sourced from PubChem (CID 100741799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).