N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide

C21H23N3O4 — CID 50958245

IUPACN-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide
SMILESCOc1cc(NC(=O)Cc2noc3ccccc23)ccc1NC(=O)CC(C)C
InChIInChI=1S/C21H23N3O4/c1-13(2)10-20(25)23-16-9-8-14(11-19(16)27-3)22-21(26)12-17-15-6-4-5-7-18(15)28-24-17/h4-9,11,13H,10,12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyWIQOLWQYLDSVDK-UHFFFAOYSA-N
MW381.43 g/mol
LogP4.00
Rot. Bonds7

About N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide

N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide (PubChem CID 50958245) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide.

Molecular Properties

Compound NameN-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide
PubChem CID50958245
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC NameN-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide
SMILESCOc1cc(NC(=O)Cc2noc3ccccc23)ccc1NC(=O)CC(C)C
InChIInChI=1S/C21H23N3O4/c1-13(2)10-20(25)23-16-9-8-14(11-19(16)27-3)22-21(26)12-17-15-6-4-5-7-18(15)28-24-17/h4-9,11,13H,10,12H2,1-3H3,(H,22,26)(H,23,25)
InChIKeyWIQOLWQYLDSVDK-UHFFFAOYSA-N
XLogP4.00
TPSA93.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

2-(1,2-benzoxazol-3-yl)-N-(2-methoxyphenyl)acetamide
CID 1235350
N-(3-acetamido-4-methoxyphenyl)-2-(1,2-benzoxazol-3-yl)acetamide
CID 33310841
2-(1,2-benzoxazol-3-yl)-N-(4-chloro-2,5-dimethoxyphenyl)acetamide
CID 9162813
4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-N-(2-methoxyphenyl)benzamide
CID 9270620
2-(1,2-benzoxazol-3-yl)-N-(3,5-dimethoxyphenyl)acetamide
CID 9255690
2-(1,2-benzoxazol-3-yl)-N-(6-methoxy-3-pyridinyl)acetamide
CID 9210932
[1-(3,4-dimethoxyanilino)-1-oxopropan-2-yl] 2-(1,2-benzoxazol-3-yl)acetate
CID 55424802
4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-N-[2-(diethylamino)ethyl]-2-methoxybenzamide
CID 75430674
2-(1,2-benzoxazol-3-yl)-N-(2-ethoxy-4-fluorophenyl)acetamide
CID 87006319
[2-(2-methoxyanilino)-2-oxoethyl] 2-(1,2-benzoxazol-3-yl)acetate
CID 8982841
2-(1,2-benzoxazol-3-yl)-N-(3-fluoro-4-hydroxyphenyl)acetamide
CID 64781445
2-(1,2-benzoxazol-3-yl)-N-[1-(2-methylpropyl)indol-5-yl]acetamide
CID 71884844

Frequently Asked Questions

What is the IUPAC name of N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide?
The IUPAC name of N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide (CID 50958245) is N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide.
What is the SMILES notation for N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide?
The canonical SMILES for N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide is COc1cc(NC(=O)Cc2noc3ccccc23)ccc1NC(=O)CC(C)C.
What is the InChIKey of N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide?
The InChIKey is WIQOLWQYLDSVDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-13(2)10-20(25)23-16-9-8-14(11-19(16)27-3)22-21(26)12-17-15-6-4-5-7-18(15)28-24-17/h4-9,11,13H,10,12H2,1-3H3,(H,22,26)(H,23,25).
What are the key properties of N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide?
N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide has a molecular weight of 381.43 g/mol, XLogP of 4.00, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[2-(1,2-benzoxazol-3-yl)acetyl]amino]-2-methoxyphenyl]-3-methylbutanamide is sourced from PubChem (CID 50958245), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).