N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide

C18H35NO3 — CID 109380750

IUPACN-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)C(C)(C)CC1CCOCC1
InChIInChI=1S/C18H35NO3/c1-13(2)15(20)18(5,6)12-19-16(21)17(3,4)11-14-7-9-22-10-8-14/h13-15,20H,7-12H2,1-6H3,(H,19,21)
InChIKeyIVWBJDBFDYXHLC-UHFFFAOYSA-N
MW313.48 g/mol
LogP2.99
Rot. Bonds7

About N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide

N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide (PubChem CID 109380750) has the molecular formula C18H35NO3 and a molecular weight of 313.48 g/mol. Its IUPAC name is N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide
PubChem CID109380750
Molecular FormulaC18H35NO3
Molecular Weight313.48 g/mol
Exact Mass313.26
IUPAC NameN-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide
SMILESCC(C)C(O)C(C)(C)CNC(=O)C(C)(C)CC1CCOCC1
InChIInChI=1S/C18H35NO3/c1-13(2)15(20)18(5,6)12-19-16(21)17(3,4)11-14-7-9-22-10-8-14/h13-15,20H,7-12H2,1-6H3,(H,19,21)
InChIKeyIVWBJDBFDYXHLC-UHFFFAOYSA-N
XLogP2.99
TPSA58.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.48
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

3-chloro-2,2-dimethyl-N-(oxan-4-ylmethyl)propanamide
CID 63712064
N-(3-hydroxy-2,2,4-trimethylpentyl)-4-methylcyclohexane-1-carboxamide
CID 109380746
N-[(1S)-2-hydroxy-1-phenylethyl]-2,2-dimethyl-3-(oxan-4-yl)propanamide
CID 110001751
N,2,2-trimethyl-3-(oxan-4-ylmethylamino)propanamide
CID 115749017
N-[1-[(3-hydroxy-2,2,4-trimethylpentyl)amino]-1-oxopropan-2-yl]-2,2-dimethylpropanamide
CID 109380616
N-ethyl-2,2-dimethyl-3-(oxolan-3-ylmethylamino)propanamide
CID 115888011
3-chloro-2,2-dimethyl-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 63663829
1-hydroxy-N-(3-hydroxy-2,2,4-trimethylpentyl)cyclopentane-1-carboxamide
CID 109381283
3-methyl-3-[(oxan-4-ylmethylamino)methyl]pentan-2-ol
CID 115763283
N-(2-hydroxypropyl)-3-(oxan-4-yl)propanamide
CID 84578706
3,3-dimethyl-1-(oxan-4-yl)butan-2-ol
CID 62606524
(1S,5S)-N-[2,2-dimethyl-3-(oxan-4-yl)propyl]bicyclo[3.1.0]hexane-6-carboxamide
CID 98231110

Frequently Asked Questions

What is the IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide?
The IUPAC name of N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide (CID 109380750) is N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide.
What is the SMILES notation for N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide?
The canonical SMILES for N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide is CC(C)C(O)C(C)(C)CNC(=O)C(C)(C)CC1CCOCC1.
What is the InChIKey of N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide?
The InChIKey is IVWBJDBFDYXHLC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H35NO3/c1-13(2)15(20)18(5,6)12-19-16(21)17(3,4)11-14-7-9-22-10-8-14/h13-15,20H,7-12H2,1-6H3,(H,19,21).
What are the key properties of N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide?
N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide has a molecular weight of 313.48 g/mol, XLogP of 2.99, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-hydroxy-2,2,4-trimethylpentyl)-2,2-dimethyl-3-(oxan-4-yl)propanamide is sourced from PubChem (CID 109380750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).