3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide

C20H22N2O3 — CID 100510603

IUPAC3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-7-8-16(13-15(14)2)24-12-11-21-19(23)9-10-20-22-17-5-3-4-6-18(17)25-20/h3-8,13H,9-12H2,1-2H3,(H,21,23)
InChIKeyQBAOQGDDRWHVDX-UHFFFAOYSA-N
MW338.41 g/mol
LogP3.57
Rot. Bonds7

About 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide

3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide (PubChem CID 100510603) has the molecular formula C20H22N2O3 and a molecular weight of 338.41 g/mol. Its IUPAC name is 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide.

Molecular Properties

Compound Name3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
PubChem CID100510603
Molecular FormulaC20H22N2O3
Molecular Weight338.41 g/mol
Exact Mass338.16
IUPAC Name3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
SMILESCc1ccc(OCCNC(=O)CCc2nc3ccccc3o2)cc1C
InChIInChI=1S/C20H22N2O3/c1-14-7-8-16(13-15(14)2)24-12-11-21-19(23)9-10-20-22-17-5-3-4-6-18(17)25-20/h3-8,13H,9-12H2,1-2H3,(H,21,23)
InChIKeyQBAOQGDDRWHVDX-UHFFFAOYSA-N
XLogP3.57
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 ≤ 53.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-(3,4-dimethylphenoxy)ethyl]-3-(5-methyl-1,3-benzoxazol-2-yl)propanamide
CID 100510330
4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
CID 100511083
4-(1,3-benzoxazol-2-yl)-N-[2-(4-tert-butylphenoxy)ethyl]butanamide
CID 39278562
N-[2-(4-fluorophenoxy)ethyl]-3-(5-methyl-1,3-benzoxazol-2-yl)propanamide
CID 100510362
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 110711828
N-[2-(3,4-dimethylphenoxy)ethyl]-3-naphthalen-1-ylpropanamide
CID 100508850
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-(3-methoxyphenyl)propanamide
CID 110711831
4-(1,3-benzoxazol-2-yl)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 100511008
3-(3,4-dimethylphenoxy)-N-(2-pyrimidin-2-ylethyl)propanamide
CID 138049489
3-(1,3-benzoxazol-2-yl)-N-[(2S)-2-phenylpropyl]propanamide
CID 100510503
4-(1,3-benzoxazol-2-ylmethoxy)-2-methylbenzoic acid
CID 107671276
4-[3-[3-(1,3-benzoxazol-2-yl)propylamino]propoxy]benzoic acid
CID 69381398

Frequently Asked Questions

What is the IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
The IUPAC name of 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide (CID 100510603) is 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide.
What is the SMILES notation for 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
The canonical SMILES for 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide is Cc1ccc(OCCNC(=O)CCc2nc3ccccc3o2)cc1C.
What is the InChIKey of 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
The InChIKey is QBAOQGDDRWHVDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O3/c1-14-7-8-16(13-15(14)2)24-12-11-21-19(23)9-10-20-22-17-5-3-4-6-18(17)25-20/h3-8,13H,9-12H2,1-2H3,(H,21,23).
What are the key properties of 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide?
3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide has a molecular weight of 338.41 g/mol, XLogP of 3.57, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide is sourced from PubChem (CID 100510603), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).