N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

C18H25N3O3 — CID 70712506

IUPACN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
SMILESCCc1nnc(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)o1
InChIInChI=1S/C18H25N3O3/c1-5-15-19-20-16(24-15)12-21(4)17(22)14-8-6-7-13(11-14)9-10-18(2,3)23/h6-8,11,23H,5,9-10,12H2,1-4H3
InChIKeyCVSFNEAPDGBKOP-UHFFFAOYSA-N
MW331.42 g/mol
LogP2.61
Rot. Bonds7

About N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide

N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (PubChem CID 70712506) has the molecular formula C18H25N3O3 and a molecular weight of 331.42 g/mol. Its IUPAC name is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide.

Molecular Properties

Compound NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
PubChem CID70712506
Molecular FormulaC18H25N3O3
Molecular Weight331.42 g/mol
Exact Mass331.19
IUPAC NameN-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide
SMILESCCc1nnc(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)o1
InChIInChI=1S/C18H25N3O3/c1-5-15-19-20-16(24-15)12-21(4)17(22)14-8-6-7-13(11-14)9-10-18(2,3)23/h6-8,11,23H,5,9-10,12H2,1-4H3
InChIKeyCVSFNEAPDGBKOP-UHFFFAOYSA-N
XLogP2.61
TPSA79.46 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.42
LogP ≤ 52.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The IUPAC name of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide (CID 70712506) is N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide.
What is the SMILES notation for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The canonical SMILES for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide is CCc1nnc(CN(C)C(=O)c2cccc(CCC(C)(C)O)c2)o1.
What is the InChIKey of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
The InChIKey is CVSFNEAPDGBKOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25N3O3/c1-5-15-19-20-16(24-15)12-21(4)17(22)14-8-6-7-13(11-14)9-10-18(2,3)23/h6-8,11,23H,5,9-10,12H2,1-4H3.
What are the key properties of N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide?
N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide has a molecular weight of 331.42 g/mol, XLogP of 2.61, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5-ethyl-1,3,4-oxadiazol-2-yl)methyl]-3-(3-hydroxy-3-methylbutyl)-N-methylbenzamide is sourced from PubChem (CID 70712506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).