N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine

C16H21N5O3 — CID 133497627

IUPACN,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine
SMILESCc1cc(N2CCCC(c3nc(N(C)C)no3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-11-9-13(6-7-14(11)21(22)23)20-8-4-5-12(10-20)15-17-16(18-24-15)19(2)3/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyGBGUIAREBXYELQ-UHFFFAOYSA-N
MW331.38 g/mol
LogP2.74
Rot. Bonds4

About N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine

N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine (PubChem CID 133497627) has the molecular formula C16H21N5O3 and a molecular weight of 331.38 g/mol. Its IUPAC name is N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine.

Molecular Properties

Compound NameN,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine
PubChem CID133497627
Molecular FormulaC16H21N5O3
Molecular Weight331.38 g/mol
Exact Mass331.16
IUPAC NameN,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine
SMILESCc1cc(N2CCCC(c3nc(N(C)C)no3)C2)ccc1[N+](=O)[O-]
InChIInChI=1S/C16H21N5O3/c1-11-9-13(6-7-14(11)21(22)23)20-8-4-5-12(10-20)15-17-16(18-24-15)19(2)3/h6-7,9,12H,4-5,8,10H2,1-3H3
InChIKeyGBGUIAREBXYELQ-UHFFFAOYSA-N
XLogP2.74
TPSA88.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.38
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine?
The IUPAC name of N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine (CID 133497627) is N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine.
What is the SMILES notation for N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine?
The canonical SMILES for N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine is Cc1cc(N2CCCC(c3nc(N(C)C)no3)C2)ccc1[N+](=O)[O-].
What is the InChIKey of N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine?
The InChIKey is GBGUIAREBXYELQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3/c1-11-9-13(6-7-14(11)21(22)23)20-8-4-5-12(10-20)15-17-16(18-24-15)19(2)3/h6-7,9,12H,4-5,8,10H2,1-3H3.
What are the key properties of N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine?
N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine has a molecular weight of 331.38 g/mol, XLogP of 2.74, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-5-[1-(3-methyl-4-nitrophenyl)piperidin-3-yl]-1,2,4-oxadiazol-3-amine is sourced from PubChem (CID 133497627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).