N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide

C18H29NO4 — CID 143785924

IUPACN-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide
SMILESCCC(O)(CC)COc1cccc(C(O)CCN(C)C(C)=O)c1
InChIInChI=1S/C18H29NO4/c1-5-18(22,6-2)13-23-16-9-7-8-15(12-16)17(21)10-11-19(4)14(3)20/h7-9,12,17,21-22H,5-6,10-11,13H2,1-4H3
InChIKeyLXHJITQAFLACIZ-UHFFFAOYSA-N
MW323.43 g/mol
LogP2.52
Rot. Bonds9

About N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide

N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide (PubChem CID 143785924) has the molecular formula C18H29NO4 and a molecular weight of 323.43 g/mol. Its IUPAC name is N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide.

Molecular Properties

Compound NameN-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide
PubChem CID143785924
Molecular FormulaC18H29NO4
Molecular Weight323.43 g/mol
Exact Mass323.21
IUPAC NameN-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide
SMILESCCC(O)(CC)COc1cccc(C(O)CCN(C)C(C)=O)c1
InChIInChI=1S/C18H29NO4/c1-5-18(22,6-2)13-23-16-9-7-8-15(12-16)17(21)10-11-19(4)14(3)20/h7-9,12,17,21-22H,5-6,10-11,13H2,1-4H3
InChIKeyLXHJITQAFLACIZ-UHFFFAOYSA-N
XLogP2.52
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.43
LogP ≤ 52.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[3-hydroxy-3-[3-(2-methyl-2-propylpentoxy)phenyl]propyl]-N-methylacetamide
CID 71018431
3-[[3-[(1R)-1-hydroxybutyl]phenoxy]methyl]pentan-3-ol
CID 69097533
4-[[3-(1-hydroxybutyl)phenoxy]methyl]heptan-4-ol
CID 69097318
3-[[3-(1-hydroxyethyl)phenoxy]methyl]pentan-3-ol
CID 114494412
N-(3-hydroxy-3-phenylpropyl)-N-methylacetamide
CID 59648964
3-amino-1-[3-(2-methoxy-2-propylpentoxy)phenyl]propan-1-ol
CID 170002029
1-(3-ethoxyphenyl)pentan-1-ol
CID 22486926
3-amino-1-(3-ethoxyphenyl)propan-1-ol
CID 79135598
1-(3-propoxyphenyl)pentan-1-ol
CID 65145757
N-[(3R)-3-hydroxy-3-[4-(trifluoromethyl)phenyl]propyl]-N-methylacetamide
CID 130473847
N-[2-(3-methoxyphenoxy)ethyl]-N-methylacetamide
CID 118193850
1-(3-butoxyphenyl)propan-1-ol
CID 83953800

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide?
The IUPAC name of N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide (CID 143785924) is N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide.
What is the SMILES notation for N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide?
The canonical SMILES for N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide is CCC(O)(CC)COc1cccc(C(O)CCN(C)C(C)=O)c1.
What is the InChIKey of N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide?
The InChIKey is LXHJITQAFLACIZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29NO4/c1-5-18(22,6-2)13-23-16-9-7-8-15(12-16)17(21)10-11-19(4)14(3)20/h7-9,12,17,21-22H,5-6,10-11,13H2,1-4H3.
What are the key properties of N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide?
N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide has a molecular weight of 323.43 g/mol, XLogP of 2.52, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(2-ethyl-2-hydroxybutoxy)phenyl]-3-hydroxypropyl]-N-methylacetamide is sourced from PubChem (CID 143785924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).