N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide

C18H27NO3 — CID 129000788

IUPACN-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide
SMILESCC1OCCCC1C(=O)N(Cc1ccccc1)CC(C)(C)O
InChIInChI=1S/C18H27NO3/c1-14-16(10-7-11-22-14)17(20)19(13-18(2,3)21)12-15-8-5-4-6-9-15/h4-6,8-9,14,16,21H,7,10-13H2,1-3H3
InChIKeyVXDIDQBFFIBQPY-UHFFFAOYSA-N
MW305.42 g/mol
LogP2.60
Rot. Bonds5

About N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide

N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide (PubChem CID 129000788) has the molecular formula C18H27NO3 and a molecular weight of 305.42 g/mol. Its IUPAC name is N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide.

Molecular Properties

Compound NameN-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide
PubChem CID129000788
Molecular FormulaC18H27NO3
Molecular Weight305.42 g/mol
Exact Mass305.20
IUPAC NameN-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide
SMILESCC1OCCCC1C(=O)N(Cc1ccccc1)CC(C)(C)O
InChIInChI=1S/C18H27NO3/c1-14-16(10-7-11-22-14)17(20)19(13-18(2,3)21)12-15-8-5-4-6-9-15/h4-6,8-9,14,16,21H,7,10-13H2,1-3H3
InChIKeyVXDIDQBFFIBQPY-UHFFFAOYSA-N
XLogP2.60
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.42
LogP ≤ 52.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide?
The IUPAC name of N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide (CID 129000788) is N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide.
What is the SMILES notation for N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide?
The canonical SMILES for N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide is CC1OCCCC1C(=O)N(Cc1ccccc1)CC(C)(C)O.
What is the InChIKey of N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide?
The InChIKey is VXDIDQBFFIBQPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27NO3/c1-14-16(10-7-11-22-14)17(20)19(13-18(2,3)21)12-15-8-5-4-6-9-15/h4-6,8-9,14,16,21H,7,10-13H2,1-3H3.
What are the key properties of N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide?
N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide has a molecular weight of 305.42 g/mol, XLogP of 2.60, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-N-(2-hydroxy-2-methylpropyl)-2-methyloxane-3-carboxamide is sourced from PubChem (CID 129000788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).