4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide

C13H24N4O3 — CID 76986956

IUPAC4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide
SMILESCN(C)C1CCN(C(=O)C2(C(N)=NO)CCOCC2)C1
InChIInChI=1S/C13H24N4O3/c1-16(2)10-3-6-17(9-10)12(18)13(11(14)15-19)4-7-20-8-5-13/h10,19H,3-9H2,1-2H3,(H2,14,15)
InChIKeyCNATXGPKPRDTON-UHFFFAOYSA-N
MW284.36 g/mol
LogP-0.31
Rot. Bonds3

About 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide

4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide (PubChem CID 76986956) has the molecular formula C13H24N4O3 and a molecular weight of 284.36 g/mol. Its IUPAC name is 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide.

Molecular Properties

Compound Name4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide
PubChem CID76986956
Molecular FormulaC13H24N4O3
Molecular Weight284.36 g/mol
Exact Mass284.18
IUPAC Name4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide
SMILESCN(C)C1CCN(C(=O)C2(C(N)=NO)CCOCC2)C1
InChIInChI=1S/C13H24N4O3/c1-16(2)10-3-6-17(9-10)12(18)13(11(14)15-19)4-7-20-8-5-13/h10,19H,3-9H2,1-2H3,(H2,14,15)
InChIKeyCNATXGPKPRDTON-UHFFFAOYSA-N
XLogP-0.31
TPSA91.39 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.36
LogP ≤ 5-0.31
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxycyclopentane-1-carboximidamide
CID 55159374
4-[3-(dimethylamino)-4-methylpyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide
CID 81464935
N'-hydroxy-4-(4-methoxypiperidine-1-carbonyl)oxane-4-carboximidamide
CID 76919469
1-[3-(diethylamino)pyrrolidine-1-carbonyl]-N'-hydroxycyclopropane-1-carboximidamide
CID 80593720
N'-hydroxy-1-(morpholine-4-carbonyl)cyclopropane-1-carboximidamide
CID 80590834
1-[3-(dimethylamino)pyrrolidine-1-carbonyl]cyclobutane-1-carbothioamide
CID 80591206
N'-hydroxy-1-(3-hydroxypyrrolidine-1-carbonyl)cyclopropane-1-carboximidamide
CID 80596829
4-(1,1-dioxo-1,4-thiazinane-4-carbonyl)-N'-hydroxyoxane-4-carboximidamide
CID 76920417
1-[4-[(dimethylamino)methyl]piperidine-1-carbonyl]-N'-hydroxycyclopentane-1-carboximidamide
CID 76921050
N'-hydroxy-1-(3-methoxypyrrolidine-1-carbonyl)cyclohexane-1-carboximidamide
CID 103536725
N'-hydroxy-4-(3-hydroxy-3-methylpiperidine-1-carbonyl)oxane-4-carboximidamide
CID 104876801
(1-aminocyclopropyl)-[3-(dimethylamino)pyrrolidin-1-yl]methanone
CID 65464508

Frequently Asked Questions

What is the IUPAC name of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide?
The IUPAC name of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide (CID 76986956) is 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide.
What is the SMILES notation for 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide?
The canonical SMILES for 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide is CN(C)C1CCN(C(=O)C2(C(N)=NO)CCOCC2)C1.
What is the InChIKey of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide?
The InChIKey is CNATXGPKPRDTON-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H24N4O3/c1-16(2)10-3-6-17(9-10)12(18)13(11(14)15-19)4-7-20-8-5-13/h10,19H,3-9H2,1-2H3,(H2,14,15).
What are the key properties of 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide?
4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide has a molecular weight of 284.36 g/mol, XLogP of -0.31, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(dimethylamino)pyrrolidine-1-carbonyl]-N'-hydroxyoxane-4-carboximidamide is sourced from PubChem (CID 76986956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).