N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide

C16H23N3O2 — CID 76936501

IUPACN'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide
SMILESCC(C)C(C(=O)N1CCC(c2ccccc2)C1)C(N)=NO
InChIInChI=1S/C16H23N3O2/c1-11(2)14(15(17)18-21)16(20)19-9-8-13(10-19)12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H2,17,18)
InChIKeyBVNVABKXAKINQB-UHFFFAOYSA-N
MW289.38 g/mol
LogP2.02
Rot. Bonds4

About N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide

N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide (PubChem CID 76936501) has the molecular formula C16H23N3O2 and a molecular weight of 289.38 g/mol. Its IUPAC name is N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide.

Molecular Properties

Compound NameN'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide
PubChem CID76936501
Molecular FormulaC16H23N3O2
Molecular Weight289.38 g/mol
Exact Mass289.18
IUPAC NameN'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide
SMILESCC(C)C(C(=O)N1CCC(c2ccccc2)C1)C(N)=NO
InChIInChI=1S/C16H23N3O2/c1-11(2)14(15(17)18-21)16(20)19-9-8-13(10-19)12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H2,17,18)
InChIKeyBVNVABKXAKINQB-UHFFFAOYSA-N
XLogP2.02
TPSA78.92 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.38
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-bromo-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 107905122
2-methoxy-1-(3-phenylpyrrolidin-1-yl)propan-1-one
CID 112687859
N'-hydroxy-3-methyl-2-(9-methyl-3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)butanimidamide
CID 79170206
(2S)-2-amino-3-methyl-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 61165041
(2S)-2-amino-1-(3-phenylpyrrolidin-1-yl)butan-1-one
CID 79023414
2,2-diphenyl-1-(3-phenylpyrrolidin-1-yl)ethanone
CID 2910235
1-[2-(N'-hydroxycarbamimidoyl)-3-methylbutanoyl]piperidine-4-carboxamide
CID 76926780
2-amino-2-phenyl-1-(3-phenylpyrrolidin-1-yl)ethanone;hydrochloride
CID 119290269
N'-hydroxy-2-[3-(methoxymethyl)pyrrolidine-1-carbonyl]-3-methylbutanimidamide
CID 77048400
2-methyl-1-(3-phenylazepan-1-yl)propan-1-one
CID 90608399
phenyl-(3-phenylpyrrolidin-1-yl)methanone
CID 6422044
4-methyl-1-(3-phenylpyrrolidin-1-yl)pentan-1-one
CID 60605253

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide?
The IUPAC name of N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide (CID 76936501) is N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide.
What is the SMILES notation for N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide?
The canonical SMILES for N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide is CC(C)C(C(=O)N1CCC(c2ccccc2)C1)C(N)=NO.
What is the InChIKey of N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide?
The InChIKey is BVNVABKXAKINQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O2/c1-11(2)14(15(17)18-21)16(20)19-9-8-13(10-19)12-6-4-3-5-7-12/h3-7,11,13-14,21H,8-10H2,1-2H3,(H2,17,18).
What are the key properties of N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide?
N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide has a molecular weight of 289.38 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-methyl-2-(3-phenylpyrrolidine-1-carbonyl)butanimidamide is sourced from PubChem (CID 76936501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).