(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine

C16H20N4O4 — CID 124778840

IUPAC(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
SMILESC[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)C[C@H]1CCOC1
InChIInChI=1S/C16H20N4O4/c1-11(19(2)9-12-7-8-23-10-12)15-17-18-16(24-15)13-3-5-14(6-4-13)20(21)22/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyUCNIGMZVYJKQCS-VXGBXAGGSA-N
MW332.36 g/mol
LogP2.67
Rot. Bonds6

About (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine

(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine (PubChem CID 124778840) has the molecular formula C16H20N4O4 and a molecular weight of 332.36 g/mol. Its IUPAC name is (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine.

Molecular Properties

Compound Name(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
PubChem CID124778840
Molecular FormulaC16H20N4O4
Molecular Weight332.36 g/mol
Exact Mass332.15
IUPAC Name(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
SMILESC[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)C[C@H]1CCOC1
InChIInChI=1S/C16H20N4O4/c1-11(19(2)9-12-7-8-23-10-12)15-17-18-16(24-15)13-3-5-14(6-4-13)20(21)22/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1
InChIKeyUCNIGMZVYJKQCS-VXGBXAGGSA-N
XLogP2.67
TPSA94.53 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.36
LogP ≤ 52.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631601
(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8681851
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631012
(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
2-(1-bromopropyl)-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 62856211
2-[(1S)-1-(1-adamantylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8513538
1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl 3-cyclopentylpropanoate
CID 46824302
2-[(1S)-1-[(3R,5R)-3,5-dimethylpiperidin-1-yl]ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 8539713
N-ethyl-2-(4-nitrophenyl)-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
CID 95627828
2-[1-(3,4-dihydro-2H-1,5-benzodioxepin-7-ylsulfanyl)ethyl]-5-(4-nitrophenyl)-1,3,4-oxadiazole
CID 51209500

Frequently Asked Questions

What is the IUPAC name of (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine?
The IUPAC name of (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine (CID 124778840) is (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine.
What is the SMILES notation for (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine?
The canonical SMILES for (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine is C[C@H](c1nnc(-c2ccc([N+](=O)[O-])cc2)o1)N(C)C[C@H]1CCOC1.
What is the InChIKey of (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine?
The InChIKey is UCNIGMZVYJKQCS-VXGBXAGGSA-N. The full InChI is InChI=1S/C16H20N4O4/c1-11(19(2)9-12-7-8-23-10-12)15-17-18-16(24-15)13-3-5-14(6-4-13)20(21)22/h3-6,11-12H,7-10H2,1-2H3/t11-,12-/m1/s1.
What are the key properties of (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine?
(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine has a molecular weight of 332.36 g/mol, XLogP of 2.67, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine is sourced from PubChem (CID 124778840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).