4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide

C20H22N2O4 — CID 100511083

IUPAC4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
SMILESCOc1cccc(OCCNC(=O)CCCc2nc3ccccc3o2)c1
InChIInChI=1S/C20H22N2O4/c1-24-15-6-4-7-16(14-15)25-13-12-21-19(23)10-5-11-20-22-17-8-2-3-9-18(17)26-20/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,23)
InChIKeyRJERPBWQYLENNE-UHFFFAOYSA-N
MW354.41 g/mol
LogP3.35
Rot. Bonds9

About 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide

4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide (PubChem CID 100511083) has the molecular formula C20H22N2O4 and a molecular weight of 354.41 g/mol. Its IUPAC name is 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
PubChem CID100511083
Molecular FormulaC20H22N2O4
Molecular Weight354.41 g/mol
Exact Mass354.16
IUPAC Name4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide
SMILESCOc1cccc(OCCNC(=O)CCCc2nc3ccccc3o2)c1
InChIInChI=1S/C20H22N2O4/c1-24-15-6-4-7-16(14-15)25-13-12-21-19(23)10-5-11-20-22-17-8-2-3-9-18(17)26-20/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,23)
InChIKeyRJERPBWQYLENNE-UHFFFAOYSA-N
XLogP3.35
TPSA73.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.41
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-(1,3-benzoxazol-2-yl)-N-[2-(4-tert-butylphenoxy)ethyl]butanamide
CID 39278562
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-(3-methoxyphenyl)propanamide
CID 110711831
3-(1,3-benzoxazol-2-yl)-N-[2-(3,4-dimethylphenoxy)ethyl]propanamide
CID 100510603
4-(1,3-benzoxazol-2-yl)-N-[2-(2-chlorophenoxy)ethyl]butanamide
CID 100511008
N-[2-(1,3-benzoxazol-2-yl)ethyl]-3-(4-methoxyphenyl)propanamide
CID 110711828
N-[2-(3-methoxyphenoxy)ethyl]-3-phenoxypropanamide
CID 113099798
3-(2-bromophenyl)-N-[2-(3-methoxyphenoxy)ethyl]propanamide
CID 55831044
4-(3-methoxyphenoxy)-N-pentylbutanamide
CID 110486945
N-[2-(3-methoxyphenoxy)ethyl]-2-(4-methoxyphenyl)acetamide
CID 46399940
N-[2-(3,4-dimethylphenoxy)ethyl]-3-(5-methyl-1,3-benzoxazol-2-yl)propanamide
CID 100510330
N-[3-(1,3-benzoxazol-2-yl)propyl]-3-(methanesulfonamido)propanamide
CID 91838527
N-[2-(dimethylamino)ethyl]-4-(3-methoxyphenoxy)butanamide
CID 110486942

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
The IUPAC name of 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide (CID 100511083) is 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide.
What is the SMILES notation for 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
The canonical SMILES for 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide is COc1cccc(OCCNC(=O)CCCc2nc3ccccc3o2)c1.
What is the InChIKey of 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
The InChIKey is RJERPBWQYLENNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O4/c1-24-15-6-4-7-16(14-15)25-13-12-21-19(23)10-5-11-20-22-17-8-2-3-9-18(17)26-20/h2-4,6-9,14H,5,10-13H2,1H3,(H,21,23).
What are the key properties of 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide?
4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide has a molecular weight of 354.41 g/mol, XLogP of 3.35, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzoxazol-2-yl)-N-[2-(3-methoxyphenoxy)ethyl]butanamide is sourced from PubChem (CID 100511083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).