N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide

C16H27N5O2 — CID 142572642

IUPACN'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide
SMILESCCN/N=C(\N)C1CCCN1C(=O)C(c1cc(C)no1)C(C)C
InChIInChI=1S/C16H27N5O2/c1-5-18-19-15(17)12-7-6-8-21(12)16(22)14(10(2)3)13-9-11(4)20-23-13/h9-10,12,14,18H,5-8H2,1-4H3,(H2,17,19)
InChIKeyIRFWBTGUEHTBED-UHFFFAOYSA-N
MW321.43 g/mol
LogP1.60
Rot. Bonds6

About N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide

N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide (PubChem CID 142572642) has the molecular formula C16H27N5O2 and a molecular weight of 321.43 g/mol. Its IUPAC name is N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide.

Molecular Properties

Compound NameN'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide
PubChem CID142572642
Molecular FormulaC16H27N5O2
Molecular Weight321.43 g/mol
Exact Mass321.22
IUPAC NameN'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide
SMILESCCN/N=C(\N)C1CCCN1C(=O)C(c1cc(C)no1)C(C)C
InChIInChI=1S/C16H27N5O2/c1-5-18-19-15(17)12-7-6-8-21(12)16(22)14(10(2)3)13-9-11(4)20-23-13/h9-10,12,14,18H,5-8H2,1-4H3,(H2,17,19)
InChIKeyIRFWBTGUEHTBED-UHFFFAOYSA-N
XLogP1.60
TPSA96.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.43
LogP ≤ 51.60
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[1-[4-(2,6-difluorophenyl)phenyl]ethyl]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 166536192
1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 166823259
(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(4-methyl-1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142391064
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-propan-2-ylpyrrolidine-2-carboxamide
CID 170386411
N-[4-[4-(3-hydroxyprop-1-ynyl)-1,3-thiazol-5-yl]phenoxy]-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxamide
CID 142572938
[2-[[[(2S)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carbonyl]amino]methyl]-5-(4-methyl-1,3-thiazol-5-yl)phenyl] hypoiodite
CID 174250655
benzyl (2S,4R)-4-hydroxy-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 170212077
benzyl (2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboxylate
CID 142572951
N'-hydroxy-1-(2-methylhexanoyl)pyrrolidine-2-carboximidamide
CID 114246956
1-[2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[[4-(1,3-thiazol-5-yl)phenyl]methyl]pyrrolidine-2-carboxamide
CID 142365638
(2R)-2-amino-1-[2-(3-methyl-1,2-oxazol-5-yl)pyrrolidin-1-yl]propan-1-one;hydrochloride
CID 119112336
(2S,4R)-4-hydroxy-1-[(2R)-3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]-N-[(1R)-1-phenylethyl]pyrrolidine-2-carboxamide
CID 170385857

Frequently Asked Questions

What is the IUPAC name of N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide?
The IUPAC name of N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide (CID 142572642) is N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide.
What is the SMILES notation for N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide?
The canonical SMILES for N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide is CCN/N=C(\N)C1CCCN1C(=O)C(c1cc(C)no1)C(C)C.
What is the InChIKey of N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide?
The InChIKey is IRFWBTGUEHTBED-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H27N5O2/c1-5-18-19-15(17)12-7-6-8-21(12)16(22)14(10(2)3)13-9-11(4)20-23-13/h9-10,12,14,18H,5-8H2,1-4H3,(H2,17,19).
What are the key properties of N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide?
N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide has a molecular weight of 321.43 g/mol, XLogP of 1.60, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(ethylamino)-1-[3-methyl-2-(3-methyl-1,2-oxazol-5-yl)butanoyl]pyrrolidine-2-carboximidamide is sourced from PubChem (CID 142572642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).