N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide

C19H28N2O3 — CID 154612112

IUPACN,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide
SMILESCC(CC1C(=O)N(CCC[N+](C)(C)[O-])C(=O)C1C)c1ccccc1
InChIInChI=1S/C19H28N2O3/c1-14(16-9-6-5-7-10-16)13-17-15(2)18(22)20(19(17)23)11-8-12-21(3,4)24/h5-7,9-10,14-15,17H,8,11-13H2,1-4H3
InChIKeyUIGGYRQKSBXQSH-UHFFFAOYSA-N
MW332.44 g/mol
LogP2.77
Rot. Bonds7

About N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide

N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide (PubChem CID 154612112) has the molecular formula C19H28N2O3 and a molecular weight of 332.44 g/mol. Its IUPAC name is N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide.

Molecular Properties

Compound NameN,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide
PubChem CID154612112
Molecular FormulaC19H28N2O3
Molecular Weight332.44 g/mol
Exact Mass332.21
IUPAC NameN,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide
SMILESCC(CC1C(=O)N(CCC[N+](C)(C)[O-])C(=O)C1C)c1ccccc1
InChIInChI=1S/C19H28N2O3/c1-14(16-9-6-5-7-10-16)13-17-15(2)18(22)20(19(17)23)11-8-12-21(3,4)24/h5-7,9-10,14-15,17H,8,11-13H2,1-4H3
InChIKeyUIGGYRQKSBXQSH-UHFFFAOYSA-N
XLogP2.77
TPSA60.44 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.44
LogP ≤ 52.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phthalimide', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide?
The IUPAC name of N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide (CID 154612112) is N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide.
What is the SMILES notation for N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide?
The canonical SMILES for N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide is CC(CC1C(=O)N(CCC[N+](C)(C)[O-])C(=O)C1C)c1ccccc1.
What is the InChIKey of N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide?
The InChIKey is UIGGYRQKSBXQSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O3/c1-14(16-9-6-5-7-10-16)13-17-15(2)18(22)20(19(17)23)11-8-12-21(3,4)24/h5-7,9-10,14-15,17H,8,11-13H2,1-4H3.
What are the key properties of N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide?
N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide has a molecular weight of 332.44 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-3-[3-methyl-2,5-dioxo-4-(2-phenylpropyl)pyrrolidin-1-yl]propan-1-amine oxide is sourced from PubChem (CID 154612112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).