N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide

C15H21N3O3 — CID 76944197

IUPACN'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide
SMILESNC(=NO)c1cccc(C(=O)N2CCCC2CCCO)c1
InChIInChI=1S/C15H21N3O3/c16-14(17-21)11-4-1-5-12(10-11)15(20)18-8-2-6-13(18)7-3-9-19/h1,4-5,10,13,19,21H,2-3,6-9H2,(H2,16,17)
InChIKeyZERLPWGFNBXZJC-UHFFFAOYSA-N
MW291.35 g/mol
LogP1.16
Rot. Bonds5

About N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide

N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide (PubChem CID 76944197) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide.

Molecular Properties

Compound NameN'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide
PubChem CID76944197
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC NameN'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide
SMILESNC(=NO)c1cccc(C(=O)N2CCCC2CCCO)c1
InChIInChI=1S/C15H21N3O3/c16-14(17-21)11-4-1-5-12(10-11)15(20)18-8-2-6-13(18)7-3-9-19/h1,4-5,10,13,19,21H,2-3,6-9H2,(H2,16,17)
InChIKeyZERLPWGFNBXZJC-UHFFFAOYSA-N
XLogP1.16
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 ≤ 51.16
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

(4-amino-3-hydroxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 107075139
(2-amino-1,3-benzothiazol-6-yl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 65349408
N'-hydroxy-3-[4-(hydroxymethyl)piperidine-1-carbonyl]benzenecarboximidamide
CID 43156169
(2-bromo-4-pyridinyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103933017
(3,5-dibromophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 103932935
furan-3-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468240
2,3-dihydro-1,4-benzodioxin-6-yl-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 62468235
(3-bromo-4-fluorophenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 113354392
[2-(3-hydroxypropyl)pyrrolidin-1-yl]-(3,4,5-trifluorophenyl)methanone
CID 63186797
2-[1-(3-carbamoylbenzoyl)pyrrolidin-2-yl]acetic acid
CID 61372262
3-(3-ethylmorpholine-4-carbonyl)-N'-hydroxybenzenecarboximidamide
CID 43613610
(2-amino-6-methoxyphenyl)-[2-(3-hydroxypropyl)pyrrolidin-1-yl]methanone
CID 81420870

Frequently Asked Questions

What is the IUPAC name of N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide?
The IUPAC name of N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide (CID 76944197) is N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide.
What is the SMILES notation for N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide?
The canonical SMILES for N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide is NC(=NO)c1cccc(C(=O)N2CCCC2CCCO)c1.
What is the InChIKey of N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide?
The InChIKey is ZERLPWGFNBXZJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O3/c16-14(17-21)11-4-1-5-12(10-11)15(20)18-8-2-6-13(18)7-3-9-19/h1,4-5,10,13,19,21H,2-3,6-9H2,(H2,16,17).
What are the key properties of N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide?
N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide has a molecular weight of 291.35 g/mol, XLogP of 1.16, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-hydroxy-3-[2-(3-hydroxypropyl)pyrrolidine-1-carbonyl]benzenecarboximidamide is sourced from PubChem (CID 76944197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).