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

C24H40N2O3 — CID 100702037

IUPAC(2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide
SMILESCCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C24H40N2O3/c1-5-6-7-15-24(3,28-4)23(27)25-21-11-13-22(14-12-21)29-18-9-17-26-16-8-10-20(2)19-26/h11-14,20H,5-10,15-19H2,1-4H3,(H,25,27)/t20-,24+/m1/s1
InChIKeyFMUMRISIXVPUSY-YKSBVNFPSA-N
MW404.60 g/mol
LogP5.11
Rot. Bonds12

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

(2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide (PubChem CID 100702037) has the molecular formula C24H40N2O3 and a molecular weight of 404.60 g/mol. Its IUPAC name is (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide.

Molecular Properties

Compound Name(2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide
PubChem CID100702037
Molecular FormulaC24H40N2O3
Molecular Weight404.60 g/mol
Exact Mass404.30
IUPAC Name(2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide
SMILESCCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C24H40N2O3/c1-5-6-7-15-24(3,28-4)23(27)25-21-11-13-22(14-12-21)29-18-9-17-26-16-8-10-20(2)19-26/h11-14,20H,5-10,15-19H2,1-4H3,(H,25,27)/t20-,24+/m1/s1
InChIKeyFMUMRISIXVPUSY-YKSBVNFPSA-N
XLogP5.11
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 ≤ 55.11
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-methyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxyhexanamide
CID 125060325
(2S)-2-methoxy-2-methyl-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]heptanamide
CID 100701949
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-methoxy-2-methyl-N-[4-[2-[(3S)-3-methylpiperidin-1-yl]ethoxy]phenyl]butanamide
CID 125060717
(2R)-2-methoxy-2-methyl-N-[4-(2-piperidin-1-ylethoxy)phenyl]heptanamide
CID 100701698
(2S)-2,4-dimethyl-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]-2-propoxypentanamide
CID 125061203
(2S)-2-methyl-N-[4-[2-[(3R)-3-methylpiperidin-1-yl]ethoxy]phenyl]-2-propoxypentanamide
CID 100739829
2-methyl-N-[4-[2-(3-methylpiperidin-1-yl)ethoxy]phenyl]-2-propoxypropanamide
CID 133246929
(2S)-2-cyclopropyl-2-ethoxy-N-[4-[3-[(3S)-3-methylpiperidin-1-yl]propoxy]phenyl]propanamide
CID 125061179
(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

Frequently Asked Questions

What is the IUPAC name of (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide?
The IUPAC name of (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide (CID 100702037) is (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide.
What is the SMILES notation for (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide?
The canonical SMILES for (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide is CCCCC[C@](C)(OC)C(=O)Nc1ccc(OCCCN2CCC[C@@H](C)C2)cc1.
What is the InChIKey of (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide?
The InChIKey is FMUMRISIXVPUSY-YKSBVNFPSA-N. The full InChI is InChI=1S/C24H40N2O3/c1-5-6-7-15-24(3,28-4)23(27)25-21-11-13-22(14-12-21)29-18-9-17-26-16-8-10-20(2)19-26/h11-14,20H,5-10,15-19H2,1-4H3,(H,25,27)/t20-,24+/m1/s1.
What are the key properties of (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide?
(2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide has a molecular weight of 404.60 g/mol, XLogP of 5.11, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-methoxy-2-methyl-N-[4-[3-[(3R)-3-methylpiperidin-1-yl]propoxy]phenyl]heptanamide is sourced from PubChem (CID 100702037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).