(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide

C24H40N2O3 — CID 100743201

IUPAC(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
SMILESCCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C24H40N2O3/c1-4-6-7-15-24(3,29-19-5-2)23(27)25-21-11-13-22(14-12-21)28-20-10-18-26-16-8-9-17-26/h11-14H,4-10,15-20H2,1-3H3,(H,25,27)/t24-/m0/s1
InChIKeyRIFJOMYYNQYCLJ-DEOSSOPVSA-N
MW404.60 g/mol
LogP5.26
Rot. Bonds14

About (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide

(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide (PubChem CID 100743201) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide.

Molecular Properties

Compound Name(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
PubChem CID100743201
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
SMILESCCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C24H40N2O3/c1-4-6-7-15-24(3,29-19-5-2)23(27)25-21-11-13-22(14-12-21)28-20-10-18-26-16-8-9-17-26/h11-14H,4-10,15-20H2,1-3H3,(H,25,27)/t24-/m0/s1
InChIKeyRIFJOMYYNQYCLJ-DEOSSOPVSA-N
XLogP5.26
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500404.60
LogP ≤ 55.26
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

(2S)-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propoxyhexanamide
CID 100741866
(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
CID 100741799
(2R)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]butanamide
CID 100737524
(2S)-2-methoxy-2-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
CID 100701949
(2R)-2-methyl-N-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]-2-propoxyheptanamide
CID 100711600
(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-methyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 100739757
2-ethoxy-2-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]pentanamide
CID 133246624
(2R)-2-methyl-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxyheptanamide
CID 100743056
(2R)-2-methyl-N-[4-[3-[(2R)-2-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyheptanamide
CID 125061186

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide?
The IUPAC name of (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide (CID 100743201) is (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide.
What is the SMILES notation for (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide?
The canonical SMILES for (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide is CCCCC[C@](C)(OCCC)C(=O)Nc1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide?
The InChIKey is RIFJOMYYNQYCLJ-DEOSSOPVSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-4-6-7-15-24(3,29-19-5-2)23(27)25-21-11-13-22(14-12-21)28-20-10-18-26-16-8-9-17-26/h11-14H,4-10,15-20H2,1-3H3,(H,25,27)/t24-/m0/s1.
What are the key properties of (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide?
(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide has a molecular weight of 404.60 g/mol, XLogP of 5.26, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide is sourced from PubChem (CID 100743201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).