N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide

C21H35NO3 — CID 71018431

IUPACN-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide
SMILESCCCC(C)(CCC)COc1cccc(C(O)CCN(C)C(C)=O)c1
InChIInChI=1S/C21H35NO3/c1-6-12-21(4,13-7-2)16-25-19-10-8-9-18(15-19)20(24)11-14-22(5)17(3)23/h8-10,15,20,24H,6-7,11-14,16H2,1-5H3
InChIKeyLRZQBMAOCVAJIK-UHFFFAOYSA-N
MW349.52 g/mol
LogP4.57
Rot. Bonds11

About N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide

N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide (PubChem CID 71018431) has the molecular formula C21H35NO3 and a molecular weight of 349.52 g/mol. Its IUPAC name is N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide
PubChem CID71018431
Molecular FormulaC21H35NO3
Molecular Weight349.52 g/mol
Exact Mass349.26
IUPAC NameN-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide
SMILESCCCC(C)(CCC)COc1cccc(C(O)CCN(C)C(C)=O)c1
InChIInChI=1S/C21H35NO3/c1-6-12-21(4,13-7-2)16-25-19-10-8-9-18(15-19)20(24)11-14-22(5)17(3)23/h8-10,15,20,24H,6-7,11-14,16H2,1-5H3
InChIKeyLRZQBMAOCVAJIK-UHFFFAOYSA-N
XLogP4.57
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.52
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide
CID 143785924
4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
CID 69097318
3-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol
CID 69097533
3-amino-1-[3-(2-methoxy-2-propylpentoxy)phenyl]propan-1-ol
CID 170002029
N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
CID 59648964
(2R)-2-[3-(2-methyl-2-propylpentoxy)phenoxy]propan-1-amine
CID 71018378
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
1-(3-ethoxyphenyl)-4-methoxy-4-methylpentan-1-ol
CID 103035096
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
1-(3-butoxyphenyl)propan-1-ol
CID 83953800
1-(3-methoxyphenyl)butan-1-ol
CID 2793894
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598

Frequently Asked Questions

What is the IUPAC name of N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide?
The IUPAC name of N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide (CID 71018431) is N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide.
What is the SMILES notation for N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide?
The canonical SMILES for N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide is CCCC(C)(CCC)COc1cccc(C(O)CCN(C)C(C)=O)c1.
What is the InChIKey of N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide?
The InChIKey is LRZQBMAOCVAJIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35NO3/c1-6-12-21(4,13-7-2)16-25-19-10-8-9-18(15-19)20(24)11-14-22(5)17(3)23/h8-10,15,20,24H,6-7,11-14,16H2,1-5H3.
What are the key properties of N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide?
N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide has a molecular weight of 349.52 g/mol, XLogP of 4.57, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide is sourced from PubChem (CID 71018431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).