(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

C21H24N4O5 — CID 8681851

IUPAC(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCOc1ccc(CCN(C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIInChI=1S/C21H24N4O5/c1-14(24(2)12-11-15-5-10-18(28-3)19(13-15)29-4)20-22-23-21(30-20)16-6-8-17(9-7-16)25(26)27/h5-10,13-14H,11-12H2,1-4H3/t14-/m0/s1
InChIKeyGKJWMRSIMPNCAF-AWEZNQCLSA-N
MW412.45 g/mol
LogP3.90
Rot. Bonds9

About (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine

(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (PubChem CID 8681851) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.

Molecular Properties

Compound Name(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
PubChem CID8681851
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Name(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
SMILESCOc1ccc(CCN(C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC
InChIInChI=1S/C21H24N4O5/c1-14(24(2)12-11-15-5-10-18(28-3)19(13-15)29-4)20-22-23-21(30-20)16-6-8-17(9-7-16)25(26)27/h5-10,13-14H,11-12H2,1-4H3/t14-/m0/s1
InChIKeyGKJWMRSIMPNCAF-AWEZNQCLSA-N
XLogP3.90
TPSA103.76 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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

(1R)-N-[(4-ethoxy-3-methoxyphenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 8694692
2-(3,4-dimethoxyphenyl)ethyl-methyl-[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl]azanium
CID 8681850
N-[2-(3,5-dimethylphenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631601
N-[(4-bromophenyl)methyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46614603
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 46631012
2-(3,4-dimethoxyphenyl)-N-methyl-N-[(4-nitrophenyl)methyl]ethanamine
CID 2842584
2-(4-nitrophenyl)-5-propan-2-yl-1,3,4-oxadiazole
CID 11264781
(1R)-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]-N-[[(3R)-oxolan-3-yl]methyl]ethanamine
CID 124778840
N-[(2-methoxy-5-methylphenyl)methyl]-N-methyl-1-[5-(4-methylphenyl)-1,3,4-oxadiazol-2-yl]ethanamine
CID 157084252
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
N-[2-(3,4-dimethoxyphenyl)ethyl]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 7510336
[(1S)-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethyl] 2,5-dimethoxybenzoate
CID 7716215

Frequently Asked Questions

What is the IUPAC name of (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The IUPAC name of (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine (CID 8681851) is (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine.
What is the SMILES notation for (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The canonical SMILES for (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is COc1ccc(CCN(C)[C@@H](C)c2nnc(-c3ccc([N+](=O)[O-])cc3)o2)cc1OC.
What is the InChIKey of (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
The InChIKey is GKJWMRSIMPNCAF-AWEZNQCLSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-14(24(2)12-11-15-5-10-18(28-3)19(13-15)29-4)20-22-23-21(30-20)16-6-8-17(9-7-16)25(26)27/h5-10,13-14H,11-12H2,1-4H3/t14-/m0/s1.
What are the key properties of (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine?
(1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine has a molecular weight of 412.45 g/mol, XLogP of 3.90, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-1-[5-(4-nitrophenyl)-1,3,4-oxadiazol-2-yl]ethanamine is sourced from PubChem (CID 8681851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).