2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine

C24H35N3O2 — CID 162798992

IUPAC2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine
SMILESCOCCNC[C@@H]1C=C(C)[C@@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C
InChIInChI=1S/C24H35N3O2/c1-16(2)22-13-20(18(4)12-21(22)15-25-10-11-28-5)14-23-26-27-24(29-23)19-8-6-17(3)7-9-19/h6-9,12,16,20-22,25H,10-11,13-15H2,1-5H3/t20-,21+,22+/m1/s1
InChIKeyVQERQRGRJPKCGD-FSSWDIPSSA-N
MW397.56 g/mol
LogP4.68
Rot. Bonds9

About 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine

2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine (PubChem CID 162798992) has the molecular formula C24H35N3O2 and a molecular weight of 397.56 g/mol. Its IUPAC name is 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine.

Molecular Properties

Compound Name2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine
PubChem CID162798992
Molecular FormulaC24H35N3O2
Molecular Weight397.56 g/mol
Exact Mass397.27
IUPAC Name2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine
SMILESCOCCNC[C@@H]1C=C(C)[C@@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C
InChIInChI=1S/C24H35N3O2/c1-16(2)22-13-20(18(4)12-21(22)15-25-10-11-28-5)14-23-26-27-24(29-23)19-8-6-17(3)7-9-19/h6-9,12,16,20-22,25H,10-11,13-15H2,1-5H3/t20-,21+,22+/m1/s1
InChIKeyVQERQRGRJPKCGD-FSSWDIPSSA-N
XLogP4.68
TPSA60.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.56
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine?
The IUPAC name of 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine (CID 162798992) is 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine.
What is the SMILES notation for 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine?
The canonical SMILES for 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine is COCCNC[C@@H]1C=C(C)[C@@H](Cc2nnc(-c3ccc(C)cc3)o2)C[C@H]1C(C)C.
What is the InChIKey of 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine?
The InChIKey is VQERQRGRJPKCGD-FSSWDIPSSA-N. The full InChI is InChI=1S/C24H35N3O2/c1-16(2)22-13-20(18(4)12-21(22)15-25-10-11-28-5)14-23-26-27-24(29-23)19-8-6-17(3)7-9-19/h6-9,12,16,20-22,25H,10-11,13-15H2,1-5H3/t20-,21+,22+/m1/s1.
What are the key properties of 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine?
2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine has a molecular weight of 397.56 g/mol, XLogP of 4.68, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-N-[[(1S,4R,6S)-3-methyl-4-[[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]methyl]-6-propan-2-ylcyclohex-2-en-1-yl]methyl]ethanamine is sourced from PubChem (CID 162798992), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).