tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate

C19H27N5O3 — CID 154660651

IUPACtert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate
SMILES[H]/N=C(\OC(C)(C)C)N(C)CCCc1nc(-c2ccc(C(=O)NC)cc2)no1
InChIInChI=1S/C19H27N5O3/c1-19(2,3)26-18(20)24(5)12-6-7-15-22-16(23-27-15)13-8-10-14(11-9-13)17(25)21-4/h8-11,20H,6-7,12H2,1-5H3,(H,21,25)/b20-18-
InChIKeyMKXVLZIAPUMYMG-ZZEZOPTASA-N
MW373.46 g/mol
LogP2.71
Rot. Bonds6

About tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate

tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate (PubChem CID 154660651) has the molecular formula C19H27N5O3 and a molecular weight of 373.46 g/mol. Its IUPAC name is tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate.

Molecular Properties

Compound Nametert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate
PubChem CID154660651
Molecular FormulaC19H27N5O3
Molecular Weight373.46 g/mol
Exact Mass373.21
IUPAC Nametert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate
SMILES[H]/N=C(\OC(C)(C)C)N(C)CCCc1nc(-c2ccc(C(=O)NC)cc2)no1
InChIInChI=1S/C19H27N5O3/c1-19(2,3)26-18(20)24(5)12-6-7-15-22-16(23-27-15)13-8-10-14(11-9-13)17(25)21-4/h8-11,20H,6-7,12H2,1-5H3,(H,21,25)/b20-18-
InChIKeyMKXVLZIAPUMYMG-ZZEZOPTASA-N
XLogP2.71
TPSA104.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.46
LogP ≤ 52.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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 tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate?
The IUPAC name of tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate (CID 154660651) is tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate.
What is the SMILES notation for tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate?
The canonical SMILES for tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate is [H]/N=C(\OC(C)(C)C)N(C)CCCc1nc(-c2ccc(C(=O)NC)cc2)no1.
What is the InChIKey of tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate?
The InChIKey is MKXVLZIAPUMYMG-ZZEZOPTASA-N. The full InChI is InChI=1S/C19H27N5O3/c1-19(2,3)26-18(20)24(5)12-6-7-15-22-16(23-27-15)13-8-10-14(11-9-13)17(25)21-4/h8-11,20H,6-7,12H2,1-5H3,(H,21,25)/b20-18-.
What are the key properties of tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate?
tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate has a molecular weight of 373.46 g/mol, XLogP of 2.71, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-methyl-N-[3-[3-[4-(methylcarbamoyl)phenyl]-1,2,4-oxadiazol-5-yl]propyl]carbamimidate is sourced from PubChem (CID 154660651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).