N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine

C19H19N5O3 — CID 97089173

IUPACN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
SMILESC[C@H](c1ccccn1)N(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CC1
InChIInChI=1S/C19H19N5O3/c1-13(17-7-2-3-10-20-17)23(15-8-9-15)12-18-21-19(22-27-18)14-5-4-6-16(11-14)24(25)26/h2-7,10-11,13,15H,8-9,12H2,1H3/t13-/m1/s1
InChIKeyIVJAAVXJRVITIJ-CYBMUJFWSA-N
MW365.39 g/mol
LogP3.77
Rot. Bonds7

About N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine

N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine (PubChem CID 97089173) has the molecular formula C19H19N5O3 and a molecular weight of 365.39 g/mol. Its IUPAC name is N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine.

Molecular Properties

Compound NameN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
PubChem CID97089173
Molecular FormulaC19H19N5O3
Molecular Weight365.39 g/mol
Exact Mass365.15
IUPAC NameN-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine
SMILESC[C@H](c1ccccn1)N(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CC1
InChIInChI=1S/C19H19N5O3/c1-13(17-7-2-3-10-20-17)23(15-8-9-15)12-18-21-19(22-27-18)14-5-4-6-16(11-14)24(25)26/h2-7,10-11,13,15H,8-9,12H2,1H3/t13-/m1/s1
InChIKeyIVJAAVXJRVITIJ-CYBMUJFWSA-N
XLogP3.77
TPSA98.19 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.39
LogP ≤ 53.77
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-[[3-(4-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[1-[3-(trifluoromethyl)phenyl]ethyl]cyclopropanamine
CID 60568288
N-[(3-fluorophenyl)methyl]-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopropanamine
CID 55828151
2-[methyl-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]amino]propanoic acid
CID 119913601
N-methyl-1-(2-methyl-1,3-thiazol-5-yl)-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]methanamine
CID 47049268
N-ethyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]aniline
CID 47046033
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]cyclopentanamine
CID 60835770
1-(2,5-difluorophenyl)-N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]ethanamine
CID 55828507
3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]butan-2-one
CID 63344757
N-methyl-N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-1-[4-(1,2,4-triazol-1-yl)phenyl]ethanamine
CID 55625873
N-cyclohexyl-3,3-dimethyl-N-[2-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]ethyl]butanamide
CID 83279542
5-(dichloromethyl)-3-(3-nitrophenyl)-1,2,4-oxadiazole
CID 46739367
1-methoxy-3-[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]propan-2-one
CID 63344715

Frequently Asked Questions

What is the IUPAC name of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine?
The IUPAC name of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine (CID 97089173) is N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine.
What is the SMILES notation for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine?
The canonical SMILES for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine is C[C@H](c1ccccn1)N(Cc1nc(-c2cccc([N+](=O)[O-])c2)no1)C1CC1.
What is the InChIKey of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine?
The InChIKey is IVJAAVXJRVITIJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C19H19N5O3/c1-13(17-7-2-3-10-20-17)23(15-8-9-15)12-18-21-19(22-27-18)14-5-4-6-16(11-14)24(25)26/h2-7,10-11,13,15H,8-9,12H2,1H3/t13-/m1/s1.
What are the key properties of N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine?
N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine has a molecular weight of 365.39 g/mol, XLogP of 3.77, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(3-nitrophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-[(1R)-1-pyridin-2-ylethyl]cyclopropanamine is sourced from PubChem (CID 97089173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).