(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide

C25H42N2O3 — CID 125060325

IUPAC(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide
SMILESCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIInChI=1S/C25H42N2O3/c1-5-7-15-25(4,30-18-6-2)24(28)26-22-11-13-23(14-12-22)29-19-9-17-27-16-8-10-21(3)20-27/h11-14,21H,5-10,15-20H2,1-4H3,(H,26,28)/t21-,25+/m0/s1
InChIKeyDXZVBTNARMVXHV-SQJMNOBHSA-N
MW418.62 g/mol
LogP5.50
Rot. Bonds13

About (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide

(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide (PubChem CID 125060325) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide.

Molecular Properties

Compound Name(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide
PubChem CID125060325
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide
SMILESCCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIInChI=1S/C25H42N2O3/c1-5-7-15-25(4,30-18-6-2)24(28)26-22-11-13-23(14-12-22)29-19-9-17-27-16-8-10-21(3)20-27/h11-14,21H,5-10,15-20H2,1-4H3,(H,26,28)/t21-,25+/m0/s1
InChIKeyDXZVBTNARMVXHV-SQJMNOBHSA-N
XLogP5.50
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds13
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.50
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

2-methyl-N-[4-[3-(3-methylpiperidin-1-yl)propoxy]phenyl]-2-propoxypentanamide
CID 133247084
(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide
CID 125060699
(2S)-2-methyl-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]-2-propoxypentanamide
CID 100739829
(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide
CID 125061203
(2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide
CID 100702037
(2S)-2-methyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]-2-propoxyhexanamide
CID 100741866
(2R)-2-methyl-N-[4-[3-(4-methylpiperidin-1-yl)propoxy]phenyl]-2-propoxyheptanamide
CID 100711600
(2S)-2-methyl-2-propoxy-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
CID 100743201
2-methyl-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxypropanamide
CID 133246929
(2S)-N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-methyl-2-propoxyhexanamide
CID 100741799
(2S)-2-cyclopropyl-2-ethoxy-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]propanamide
CID 125061179
(2S)-2-cyclopropyl-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]-2-propoxypropanamide
CID 100717751

Frequently Asked Questions

What is the IUPAC name of (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide?
The IUPAC name of (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide (CID 125060325) is (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide.
What is the SMILES notation for (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide?
The canonical SMILES for (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide is CCCC[C@@](C)(OCCC)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1.
What is the InChIKey of (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide?
The InChIKey is DXZVBTNARMVXHV-SQJMNOBHSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-5-7-15-25(4,30-18-6-2)24(28)26-22-11-13-23(14-12-22)29-19-9-17-27-16-8-10-21(3)20-27/h11-14,21H,5-10,15-20H2,1-4H3,(H,26,28)/t21-,25+/m0/s1.
What are the key properties of (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide?
(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide has a molecular weight of 418.62 g/mol, XLogP of 5.50, 13 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide is sourced from PubChem (CID 125060325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).