(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide

C25H42N2O3 — CID 125061203

IUPAC(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide
SMILESCCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIInChI=1S/C25H42N2O3/c1-6-16-30-25(5,18-20(2)3)24(28)26-22-10-12-23(13-11-22)29-17-8-15-27-14-7-9-21(4)19-27/h10-13,20-21H,6-9,14-19H2,1-5H3,(H,26,28)/t21-,25-/m0/s1
InChIKeyUMKUXPGPQHRTGM-OFVILXPXSA-N
MW418.62 g/mol
LogP5.36
Rot. Bonds12

About (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide

(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide (PubChem CID 125061203) has the molecular formula C25H42N2O3 and a molecular weight of 418.62 g/mol. Its IUPAC name is (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide.

Molecular Properties

Compound Name(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide
PubChem CID125061203
Molecular FormulaC25H42N2O3
Molecular Weight418.62 g/mol
Exact Mass418.32
IUPAC Name(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide
SMILESCCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1
InChIInChI=1S/C25H42N2O3/c1-6-16-30-25(5,18-20(2)3)24(28)26-22-10-12-23(13-11-22)29-17-8-15-27-14-7-9-21(4)19-27/h10-13,20-21H,6-9,14-19H2,1-5H3,(H,26,28)/t21-,25-/m0/s1
InChIKeyUMKUXPGPQHRTGM-OFVILXPXSA-N
XLogP5.36
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500418.62
LogP ≤ 55.36
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
(2R)-2-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide
CID 125060325
2-ethoxy-2,4-dimethyl-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]pentanamide
CID 133246561
(2R)-2-ethoxy-2,4-dimethyl-N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]pentanamide
CID 125060296
(2S)-2-methyl-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]-2-propoxypentanamide
CID 100739829
2,4-dimethyl-2-propoxy-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]pentanamide
CID 133247011
(2R)-2,4-dimethyl-N-[4-[3-[(2S)-2-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide
CID 100738867
(2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide
CID 100702037
2-methyl-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxypropanamide
CID 133246929
2-ethoxy-4-methyl-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]-2-(2-methylpropyl)pentanamide
CID 100725916
(2S)-2,4-dimethyl-N-[4-[2-[(2R)-2-methylpiperidin-1-yl]ethoxy]phenyl]-2-propoxypentanamide
CID 125061163

Frequently Asked Questions

What is the IUPAC name of (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide?
The IUPAC name of (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide (CID 125061203) is (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide.
What is the SMILES notation for (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide?
The canonical SMILES for (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide is CCCO[C@@](C)(CC(C)C)C(=O)Nc1ccc(OCCCN2CCC[C@H](C)C2)cc1.
What is the InChIKey of (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide?
The InChIKey is UMKUXPGPQHRTGM-OFVILXPXSA-N. The full InChI is InChI=1S/C25H42N2O3/c1-6-16-30-25(5,18-20(2)3)24(28)26-22-10-12-23(13-11-22)29-17-8-15-27-14-7-9-21(4)19-27/h10-13,20-21H,6-9,14-19H2,1-5H3,(H,26,28)/t21-,25-/m0/s1.
What are the key properties of (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide?
(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide has a molecular weight of 418.62 g/mol, XLogP of 5.36, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide is sourced from PubChem (CID 125061203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).