3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride

C18H26Cl2N4O3 — CID 120776131

IUPAC3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
SMILESCC1(C)CN(CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)CCC1N.Cl.Cl
InChIInChI=1S/C18H24N4O3.2ClH/c1-18(2)12-21(8-6-16(18)19)9-7-17-20-11-15(25-17)13-4-3-5-14(10-13)22(23)24;;/h3-5,10-11,16H,6-9,12,19H2,1-2H3;2*1H
InChIKeyXQIIDIDRHHQYFX-UHFFFAOYSA-N
MW417.34 g/mol
LogP3.70
Rot. Bonds5

About 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride

3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride (PubChem CID 120776131) has the molecular formula C18H26Cl2N4O3 and a molecular weight of 417.34 g/mol. Its IUPAC name is 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride.

Molecular Properties

Compound Name3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
PubChem CID120776131
Molecular FormulaC18H26Cl2N4O3
Molecular Weight417.34 g/mol
Exact Mass416.14
IUPAC Name3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride
SMILESCC1(C)CN(CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)CCC1N.Cl.Cl
InChIInChI=1S/C18H24N4O3.2ClH/c1-18(2)12-21(8-6-16(18)19)9-7-17-20-11-15(25-17)13-4-3-5-14(10-13)22(23)24;;/h3-5,10-11,16H,6-9,12,19H2,1-2H3;2*1H
InChIKeyXQIIDIDRHHQYFX-UHFFFAOYSA-N
XLogP3.70
TPSA98.43 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.34
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3,3-dimethylpiperidin-4-amine;dihydrochloride
CID 120774108
3-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]propan-1-amine
CID 65178544
2-(2-chloroethyl)-5-(3-nitrophenyl)-1,3-oxazole
CID 43144288
N-methyl-2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethanamine
CID 65183195
3,3-dimethyl-1-[[2-(3-nitrophenyl)-1,3-thiazol-4-yl]methyl]piperidin-4-amine
CID 120782034
2-[2-[2-(5-methylthiophen-2-yl)pyrrolidin-1-yl]ethyl]-5-(3-nitrophenyl)-1,3-oxazole
CID 86953420
N-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]propan-1-amine
CID 65182866
1-[[5-(3-chlorophenyl)-1,3-oxazol-2-yl]methyl]-3-methylpiperidin-4-amine;dihydrochloride
CID 119924998
3,3-dimethyl-1-[(2-methyl-4-nitrophenyl)methyl]piperidin-4-amine
CID 120781639
1-[[5-(2-chloro-4-nitrophenyl)furan-2-yl]methyl]-3,3-dimethylpiperidin-4-amine
CID 120781925
2-methoxy-N-[[5-(3-nitrophenyl)-1,3-oxazol-2-yl]methyl]ethanamine
CID 65181972
3-(4-amino-3,3-dimethylpiperidin-1-yl)-N-(2-methoxy-5-nitrophenyl)propanamide;hydrochloride
CID 120774538

Frequently Asked Questions

What is the IUPAC name of 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride?
The IUPAC name of 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride (CID 120776131) is 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride.
What is the SMILES notation for 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride?
The canonical SMILES for 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride is CC1(C)CN(CCc2ncc(-c3cccc([N+](=O)[O-])c3)o2)CCC1N.Cl.Cl.
What is the InChIKey of 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride?
The InChIKey is XQIIDIDRHHQYFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O3.2ClH/c1-18(2)12-21(8-6-16(18)19)9-7-17-20-11-15(25-17)13-4-3-5-14(10-13)22(23)24;;/h3-5,10-11,16H,6-9,12,19H2,1-2H3;2*1H.
What are the key properties of 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride?
3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride has a molecular weight of 417.34 g/mol, XLogP of 3.70, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,3-dimethyl-1-[2-[5-(3-nitrophenyl)-1,3-oxazol-2-yl]ethyl]piperidin-4-amine;dihydrochloride is sourced from PubChem (CID 120776131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).