1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

C15H19N3O3 — CID 77036029

IUPAC1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1C(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H19N3O3/c16-14(17-20)12-5-3-7-18(12)15(19)11-8-10-4-1-2-6-13(10)21-9-11/h1-2,4,6,11-12,20H,3,5,7-9H2,(H2,16,17)
InChIKeyVFHVKXQJOSZNPB-UHFFFAOYSA-N
MW289.33 g/mol
LogP0.98
Rot. Bonds2

About 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide

1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (PubChem CID 77036029) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
PubChem CID77036029
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
SMILESNC(=NO)C1CCCN1C(=O)C1COc2ccccc2C1
InChIInChI=1S/C15H19N3O3/c16-14(17-20)12-5-3-7-18(12)15(19)11-8-10-4-1-2-6-13(10)21-9-11/h1-2,4,6,11-12,20H,3,5,7-9H2,(H2,16,17)
InChIKeyVFHVKXQJOSZNPB-UHFFFAOYSA-N
XLogP0.98
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 50.98
H-Bond Donors ≤ 52
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

1-(2,3-dihydro-1-benzofuran-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide
CID 77036122
3,4-dihydro-2H-chromen-3-yl-[2-(hydroxymethyl)piperidin-1-yl]methanone
CID 43421216
[2-(3-chloropropyl)pyrrolidin-1-yl]-(3,4-dihydro-2H-chromen-3-yl)methanone
CID 63591261
(3R)-4-[(3R)-3,4-dihydro-2H-chromene-3-carbonyl]morpholine-3-carboxylic acid
CID 124513542
(3S)-3,4-dihydro-2H-chromene-3-carboxamide
CID 51885464
[(3S)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(pyrazol-1-ylmethyl)piperidin-1-yl]methanone
CID 95327783
(3R)-1-(3,4-dihydro-2H-chromene-3-carbonyl)piperidine-3-carboxylic acid
CID 81126614
[(3R)-3,4-dihydro-2H-chromen-3-yl]-[(2S)-2-(5-ethyl-1,2,4-oxadiazol-3-yl)pyrrolidin-1-yl]methanone
CID 95779278
(2R)-1-(2,3-dihydro-1H-indene-2-carbonyl)pyrrolidine-2-carboxylic acid
CID 106892375
3,4-dihydro-2H-chromen-3-yl-(4-piperidin-1-ylpiperidin-1-yl)methanone
CID 22578087
[(3R)-3,4-dihydro-2H-chromen-3-yl]-morpholin-4-ylmethanone
CID 26794764
3,4-dihydro-2H-chromen-3-yl-(3-hydroxy-4-methylpiperidin-1-yl)methanone
CID 103900916

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The IUPAC name of 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide (CID 77036029) is 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide.
What is the SMILES notation for 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The canonical SMILES for 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is NC(=NO)C1CCCN1C(=O)C1COc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
The InChIKey is VFHVKXQJOSZNPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c16-14(17-20)12-5-3-7-18(12)15(19)11-8-10-4-1-2-6-13(10)21-9-11/h1-2,4,6,11-12,20H,3,5,7-9H2,(H2,16,17).
What are the key properties of 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide?
1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide has a molecular weight of 289.33 g/mol, XLogP of 0.98, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-2H-chromene-3-carbonyl)-N'-hydroxypyrrolidine-2-carboximidamide is sourced from PubChem (CID 77036029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).