N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide

C20H22N2O3 — CID 126816953

IUPACN-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide
SMILESCCC(OC)C(=O)NC(Cc1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C20H22N2O3/c1-3-17(24-2)19(23)21-16(13-14-9-5-4-6-10-14)20-22-15-11-7-8-12-18(15)25-20/h4-12,16-17H,3,13H2,1-2H3,(H,21,23)
InChIKeyMMVASKAFLRLYDD-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.65
Rot. Bonds7

About N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide

N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide (PubChem CID 126816953) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide.

Molecular Properties

Compound NameN-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide
PubChem CID126816953
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC NameN-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide
SMILESCCC(OC)C(=O)NC(Cc1ccccc1)c1nc2ccccc2o1
InChIInChI=1S/C20H22N2O3/c1-3-17(24-2)19(23)21-16(13-14-9-5-4-6-10-14)20-22-15-11-7-8-12-18(15)25-20/h4-12,16-17H,3,13H2,1-2H3,(H,21,23)
InChIKeyMMVASKAFLRLYDD-UHFFFAOYSA-N
XLogP3.65
TPSA64.36 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.41
LogP ≤ 53.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(1-phenylbutan-2-yl)-1,3-benzoxazole
CID 166439592
N-[[2-[2-[[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]amino]-2-oxoethyl]phenyl]methyl]prop-2-enamide
CID 166421860
[1-(1,3-benzoxazol-2-yl)-1-hydroxybutan-2-yl]carbamic acid
CID 22054113
3-(1,3-benzoxazol-2-ylamino)-2-methoxypropanoic acid
CID 106108341
(2R)-2-(2-methoxybutanoylamino)-2-phenylacetic acid
CID 119367809
benzyl N-[1-(4-oxo-3,1-benzoxazin-2-yl)-2-phenylethyl]carbamate
CID 100978788
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-4-methoxybenzamide
CID 9049434
N-[1-(1,3-benzoxazol-2-yl)ethyl]-4-phenylmethoxybenzamide
CID 110278892
N-[1-(1,3-benzoxazol-2-yl)ethyl]-2-ethylhexanamide
CID 110278925
N-(1,2-diphenylethyl)-2,2-dimethoxyacetamide
CID 21419374
ethyl 2-(1,3-benzoxazol-2-yl)-2-sulfanylacetate
CID 121221429
N-[(1R)-1-(1,3-benzoxazol-2-yl)-3-methylbutyl]-3,5-dimethoxybenzamide
CID 9049529

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide?
The IUPAC name of N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide (CID 126816953) is N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide.
What is the SMILES notation for N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide?
The canonical SMILES for N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide is CCC(OC)C(=O)NC(Cc1ccccc1)c1nc2ccccc2o1.
What is the InChIKey of N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide?
The InChIKey is MMVASKAFLRLYDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-3-17(24-2)19(23)21-16(13-14-9-5-4-6-10-14)20-22-15-11-7-8-12-18(15)25-20/h4-12,16-17H,3,13H2,1-2H3,(H,21,23).
What are the key properties of N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide?
N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide has a molecular weight of 338.41 g/mol, XLogP of 3.65, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,3-benzoxazol-2-yl)-2-phenylethyl]-2-methoxybutanamide is sourced from PubChem (CID 126816953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).