4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide

C16H22N2O5 — CID 102561315

IUPAC4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide
SMILESCOC1(C)CC(N(C)C(=O)c2ccc(O)c([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C16H22N2O5/c1-15(2)13(9-16(15,3)23-5)17(4)14(20)10-6-7-12(19)11(8-10)18(21)22/h6-8,13,19H,9H2,1-5H3
InChIKeyGSEYNALJPIPKPN-UHFFFAOYSA-N
MW322.36 g/mol
LogP2.58
Rot. Bonds4

About 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide

4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide (PubChem CID 102561315) has the molecular formula C16H22N2O5 and a molecular weight of 322.36 g/mol. Its IUPAC name is 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound Name4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide
PubChem CID102561315
Molecular FormulaC16H22N2O5
Molecular Weight322.36 g/mol
Exact Mass322.15
IUPAC Name4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide
SMILESCOC1(C)CC(N(C)C(=O)c2ccc(O)c([N+](=O)[O-])c2)C1(C)C
InChIInChI=1S/C16H22N2O5/c1-15(2)13(9-16(15,3)23-5)17(4)14(20)10-6-7-12(19)11(8-10)18(21)22/h6-8,13,19H,9H2,1-5H3
InChIKeyGSEYNALJPIPKPN-UHFFFAOYSA-N
XLogP2.58
TPSA92.91 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.36
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

4-hydroxy-N-[(1S,3R)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methyl-3-nitrobenzamide
CID 99576981
4-hydroxy-N-[(1S,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-3-nitrobenzamide
CID 99717865
4-hydroxy-N,N-dimethyl-3-nitrobenzamide
CID 82993461
4-(aminomethyl)-N-[(1R,3S)-3-methoxy-2,2,3-trimethylcyclobutyl]-N-methylbenzamide
CID 124685693
4-hydroxy-N-[(3-hydroxycyclobutyl)methyl]-N-methyl-3-nitrobenzamide
CID 99637269
N-(2,2-dimethylpropyl)-4-hydroxy-N-methyl-3-nitrobenzamide
CID 75504895
N-[(1R,3R)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714450
N-[(1S,3S)-3-ethoxyspiro[3.3]heptan-1-yl]-3-hydroxy-N-methyl-4-nitrobenzamide
CID 99714449
N-(2-chlorocyclohexyl)-N,4-dimethyl-3-nitrobenzamide
CID 102638136
(4-hydroxy-3-nitrophenyl)-piperidin-4-ylmethanone
CID 96827821
N,3-dimethyl-N-(4-methylcyclohexyl)-4-nitrobenzamide
CID 27859420
N-cyclobutyl-N-methyl-4-(methylamino)-3-nitrobenzamide
CID 115649333

Frequently Asked Questions

What is the IUPAC name of 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide?
The IUPAC name of 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide (CID 102561315) is 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide.
What is the SMILES notation for 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide?
The canonical SMILES for 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide is COC1(C)CC(N(C)C(=O)c2ccc(O)c([N+](=O)[O-])c2)C1(C)C.
What is the InChIKey of 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide?
The InChIKey is GSEYNALJPIPKPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O5/c1-15(2)13(9-16(15,3)23-5)17(4)14(20)10-6-7-12(19)11(8-10)18(21)22/h6-8,13,19H,9H2,1-5H3.
What are the key properties of 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide?
4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide has a molecular weight of 322.36 g/mol, XLogP of 2.58, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxy-N-(3-methoxy-2,2,3-trimethylcyclobutyl)-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 102561315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).