1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine

C17H24N2O3 — CID 138107173

IUPAC1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine
SMILESC=C(NC)[C@H]1COC(c2cc(CCC)c(OC)c(OC)c2)=N1
InChIInChI=1S/C17H24N2O3/c1-6-7-12-8-13(9-15(20-4)16(12)21-5)17-19-14(10-22-17)11(2)18-3/h8-9,14,18H,2,6-7,10H2,1,3-5H3/t14-/m1/s1
InChIKeyUPJCLVQQPDUABA-CQSZACIVSA-N
MW304.39 g/mol
LogP2.53
Rot. Bonds7

About 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine

1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine (PubChem CID 138107173) has the molecular formula C17H24N2O3 and a molecular weight of 304.39 g/mol. Its IUPAC name is 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine.

Molecular Properties

Compound Name1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine
PubChem CID138107173
Molecular FormulaC17H24N2O3
Molecular Weight304.39 g/mol
Exact Mass304.18
IUPAC Name1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine
SMILESC=C(NC)[C@H]1COC(c2cc(CCC)c(OC)c(OC)c2)=N1
InChIInChI=1S/C17H24N2O3/c1-6-7-12-8-13(9-15(20-4)16(12)21-5)17-19-14(10-22-17)11(2)18-3/h8-9,14,18H,2,6-7,10H2,1,3-5H3/t14-/m1/s1
InChIKeyUPJCLVQQPDUABA-CQSZACIVSA-N
XLogP2.53
TPSA52.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.39
LogP ≤ 52.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine?
The IUPAC name of 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine (CID 138107173) is 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine.
What is the SMILES notation for 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine?
The canonical SMILES for 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine is C=C(NC)[C@H]1COC(c2cc(CCC)c(OC)c(OC)c2)=N1.
What is the InChIKey of 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine?
The InChIKey is UPJCLVQQPDUABA-CQSZACIVSA-N. The full InChI is InChI=1S/C17H24N2O3/c1-6-7-12-8-13(9-15(20-4)16(12)21-5)17-19-14(10-22-17)11(2)18-3/h8-9,14,18H,2,6-7,10H2,1,3-5H3/t14-/m1/s1.
What are the key properties of 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine?
1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine has a molecular weight of 304.39 g/mol, XLogP of 2.53, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4S)-2-(3,4-dimethoxy-5-propylphenyl)-4,5-dihydro-1,3-oxazol-4-yl]-N-methylethenamine is sourced from PubChem (CID 138107173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).