N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate

C16H30N4O4 — CID 145150312

IUPACN',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate
SMILESC/N=C(\N)C1CCC(C)N1C(=O)CC1CCOCC1.COC(N)=O
InChIInChI=1S/C14H25N3O2.C2H5NO2/c1-10-3-4-12(14(15)16-2)17(10)13(18)9-11-5-7-19-8-6-11;1-5-2(3)4/h10-12H,3-9H2,1-2H3,(H2,15,16);1H3,(H2,3,4)
InChIKeyRIHVLBURCGMBEG-UHFFFAOYSA-N
MW342.44 g/mol
LogP0.88
Rot. Bonds3

About N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate

N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate (PubChem CID 145150312) has the molecular formula C16H30N4O4 and a molecular weight of 342.44 g/mol. Its IUPAC name is N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate.

Molecular Properties

Compound NameN',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate
PubChem CID145150312
Molecular FormulaC16H30N4O4
Molecular Weight342.44 g/mol
Exact Mass342.23
IUPAC NameN',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate
SMILESC/N=C(\N)C1CCC(C)N1C(=O)CC1CCOCC1.COC(N)=O
InChIInChI=1S/C14H25N3O2.C2H5NO2/c1-10-3-4-12(14(15)16-2)17(10)13(18)9-11-5-7-19-8-6-11;1-5-2(3)4/h10-12H,3-9H2,1-2H3,(H2,15,16);1H3,(H2,3,4)
InChIKeyRIHVLBURCGMBEG-UHFFFAOYSA-N
XLogP0.88
TPSA120.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 50.88
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'}

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Frequently Asked Questions

What is the IUPAC name of N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate?
The IUPAC name of N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate (CID 145150312) is N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate.
What is the SMILES notation for N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate?
The canonical SMILES for N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate is C/N=C(\N)C1CCC(C)N1C(=O)CC1CCOCC1.COC(N)=O.
What is the InChIKey of N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate?
The InChIKey is RIHVLBURCGMBEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H25N3O2.C2H5NO2/c1-10-3-4-12(14(15)16-2)17(10)13(18)9-11-5-7-19-8-6-11;1-5-2(3)4/h10-12H,3-9H2,1-2H3,(H2,15,16);1H3,(H2,3,4).
What are the key properties of N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate?
N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate has a molecular weight of 342.44 g/mol, XLogP of 0.88, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N',5-dimethyl-1-[2-(oxan-4-yl)acetyl]pyrrolidine-2-carboximidamide;methyl carbamate is sourced from PubChem (CID 145150312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).