N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide

C12H21N3O3 — CID 135132534

IUPACN-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1onc(C(=O)NCC(CN)C(C)C)c1C
InChIInChI=1S/C12H21N3O3/c1-7(2)9(5-13)6-14-11(16)10-8(3)12(17-4)18-15-10/h7,9H,5-6,13H2,1-4H3,(H,14,16)
InChIKeyHVDUJJIILUQOMI-UHFFFAOYSA-N
MW255.32 g/mol
LogP0.95
Rot. Bonds6

About N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide

N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide (PubChem CID 135132534) has the molecular formula C12H21N3O3 and a molecular weight of 255.32 g/mol. Its IUPAC name is N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide.

Molecular Properties

Compound NameN-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide
PubChem CID135132534
Molecular FormulaC12H21N3O3
Molecular Weight255.32 g/mol
Exact Mass255.16
IUPAC NameN-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide
SMILESCOc1onc(C(=O)NCC(CN)C(C)C)c1C
InChIInChI=1S/C12H21N3O3/c1-7(2)9(5-13)6-14-11(16)10-8(3)12(17-4)18-15-10/h7,9H,5-6,13H2,1-4H3,(H,14,16)
InChIKeyHVDUJJIILUQOMI-UHFFFAOYSA-N
XLogP0.95
TPSA90.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.32
LogP ≤ 50.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide?
The IUPAC name of N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide (CID 135132534) is N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide.
What is the SMILES notation for N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide?
The canonical SMILES for N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide is COc1onc(C(=O)NCC(CN)C(C)C)c1C.
What is the InChIKey of N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide?
The InChIKey is HVDUJJIILUQOMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H21N3O3/c1-7(2)9(5-13)6-14-11(16)10-8(3)12(17-4)18-15-10/h7,9H,5-6,13H2,1-4H3,(H,14,16).
What are the key properties of N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide?
N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide has a molecular weight of 255.32 g/mol, XLogP of 0.95, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(aminomethyl)-3-methylbutyl]-5-methoxy-4-methyl-1,2-oxazole-3-carboxamide is sourced from PubChem (CID 135132534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).