(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide

C22H36N2O3 — CID 100728392

IUPAC(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
SMILESCCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C22H36N2O3/c1-4-6-7-14-22(3,27-5-2)21(25)23-19-10-12-20(13-11-19)26-18-17-24-15-8-9-16-24/h10-13H,4-9,14-18H2,1-3H3,(H,23,25)/t22-/m0/s1
InChIKeyBLTPWVBGNXBOGL-QFIPXVFZSA-N
MW376.54 g/mol
LogP4.48
Rot. Bonds12

About (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide

(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide (PubChem CID 100728392) has the molecular formula C22H36N2O3 and a molecular weight of 376.54 g/mol. Its IUPAC name is (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide.

Molecular Properties

Compound Name(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
PubChem CID100728392
Molecular FormulaC22H36N2O3
Molecular Weight376.54 g/mol
Exact Mass376.27
IUPAC Name(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
SMILESCCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC2)cc1
InChIInChI=1S/C22H36N2O3/c1-4-6-7-14-22(3,27-5-2)21(25)23-19-10-12-20(13-11-19)26-18-17-24-15-8-9-16-24/h10-13H,4-9,14-18H2,1-3H3,(H,23,25)/t22-/m0/s1
InChIKeyBLTPWVBGNXBOGL-QFIPXVFZSA-N
XLogP4.48
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.54
LogP ≤ 54.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide
CID 100728383
2-ethoxy-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]hexanamide
CID 133246685
2-ethoxy-2-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pentanamide
CID 133246624
(2R)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]heptanamide
CID 100701698
(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
CID 100743201
(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
CID 100741799
(2R)-2-methyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 100739757
(2S)-2-methoxy-2-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
CID 100701949
(2R)-2-ethoxy-2-methyl-N-[4-[2-[(2R)-2-methylpiperidin-1-yl]ethoxy]phenyl]heptanamide
CID 125061140
(2S)-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propoxyhexanamide
CID 100741866
2-ethoxy-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]butanamide
CID 133246297
(2R)-2-methyl-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxyheptanamide
CID 100743056

Frequently Asked Questions

What is the IUPAC name of (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide?
The IUPAC name of (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide (CID 100728392) is (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide.
What is the SMILES notation for (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide?
The canonical SMILES for (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide is CCCCC[C@](C)(OCC)C(=O)Nc1ccc(OCCN2CCCC2)cc1.
What is the InChIKey of (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide?
The InChIKey is BLTPWVBGNXBOGL-QFIPXVFZSA-N. The full InChI is InChI=1S/C22H36N2O3/c1-4-6-7-14-22(3,27-5-2)21(25)23-19-10-12-20(13-11-19)26-18-17-24-15-8-9-16-24/h10-13H,4-9,14-18H2,1-3H3,(H,23,25)/t22-/m0/s1.
What are the key properties of (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide?
(2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide has a molecular weight of 376.54 g/mol, XLogP of 4.48, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-ethoxy-2-methyl-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]heptanamide is sourced from PubChem (CID 100728392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).