2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide

C15H21N3O3 — CID 115966006

IUPAC2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide
SMILESN/C(=N/O)C(Cc1ccccc1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C15H21N3O3/c16-14(17-21)13(8-11-4-2-1-3-5-11)15(20)18-7-6-12(9-18)10-19/h1-5,12-13,19,21H,6-10H2,(H2,16,17)
InChIKeyAOVUDAILQYFJAT-UHFFFAOYSA-N
MW291.35 g/mol
LogP0.43
Rot. Bonds5

About 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide

2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide (PubChem CID 115966006) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide.

Molecular Properties

Compound Name2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide
PubChem CID115966006
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Name2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide
SMILESN/C(=N/O)C(Cc1ccccc1)C(=O)N1CCC(CO)C1
InChIInChI=1S/C15H21N3O3/c16-14(17-21)13(8-11-4-2-1-3-5-11)15(20)18-7-6-12(9-18)10-19/h1-5,12-13,19,21H,6-10H2,(H2,16,17)
InChIKeyAOVUDAILQYFJAT-UHFFFAOYSA-N
XLogP0.43
TPSA99.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 50.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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

N'-hydroxy-2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]pentanimidamide
CID 113356030
(2S)-2-amino-1-[3-(hydroxymethyl)pyrrolidin-1-yl]-4-phenylbutan-1-one
CID 104984754
(2R)-2-amino-1-[4-(hydroxymethyl)piperidin-1-yl]-3-phenylpropan-1-one
CID 78985406
benzyl (NZ)-N-[amino-[3-(hydroxymethyl)pyrrolidin-1-yl]methylidene]carbamate
CID 22257601
3-amino-2-benzyl-N-cyclobutyl-3-hydroxyiminopropanamide
CID 76943418
1-[3-(aminomethyl)pyrrolidin-1-yl]-2-benzyl-3-methylbutan-1-one
CID 119484206
benzyl N-[(2S)-1-[3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 71889018
benzyl N-[(2S)-1-[(3R)-3-(hydroxymethyl)piperidin-1-yl]-1-oxo-3-phenylpropan-2-yl]carbamate
CID 97082585
(2S)-2-amino-3-phenyl-1-[(3S)-3-(phenylsulfanylmethyl)pyrrolidin-1-yl]propan-1-one
CID 99849554
2-[3-(hydroxymethyl)pyrrolidine-1-carbonyl]butanethioamide
CID 112625450
2-[1-(2-amino-3-phenylpropanoyl)piperidin-4-yl]acetamide
CID 60962563
2-[1-(3-phenyl-2-sulfanylpropanoyl)piperidin-4-yl]acetamide
CID 107026191

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide?
The IUPAC name of 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide (CID 115966006) is 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide.
What is the SMILES notation for 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide?
The canonical SMILES for 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide is N/C(=N/O)C(Cc1ccccc1)C(=O)N1CCC(CO)C1.
What is the InChIKey of 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide?
The InChIKey is AOVUDAILQYFJAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-14(17-21)13(8-11-4-2-1-3-5-11)15(20)18-7-6-12(9-18)10-19/h1-5,12-13,19,21H,6-10H2,(H2,16,17).
What are the key properties of 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide?
2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide has a molecular weight of 291.35 g/mol, XLogP of 0.43, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-N'-hydroxy-3-[3-(hydroxymethyl)pyrrolidin-1-yl]-3-oxopropanimidamide is sourced from PubChem (CID 115966006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).