N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide

C12H13ClN2O2 — CID 67409017

IUPACN-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1noc2cccc(Cl)c12
InChIInChI=1S/C12H13ClN2O2/c1-3-7(2)12(16)14-11-10-8(13)5-4-6-9(10)17-15-11/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyUVZQMWGCTNXNGA-UHFFFAOYSA-N
MW252.70 g/mol
LogP3.47
Rot. Bonds3

About N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide

N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide (PubChem CID 67409017) has the molecular formula C12H13ClN2O2 and a molecular weight of 252.70 g/mol. Its IUPAC name is N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide.

Molecular Properties

Compound NameN-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide
PubChem CID67409017
Molecular FormulaC12H13ClN2O2
Molecular Weight252.70 g/mol
Exact Mass252.07
IUPAC NameN-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide
SMILESCCC(C)C(=O)Nc1noc2cccc(Cl)c12
InChIInChI=1S/C12H13ClN2O2/c1-3-7(2)12(16)14-11-10-8(13)5-4-6-9(10)17-15-11/h4-7H,3H2,1-2H3,(H,14,15,16)
InChIKeyUVZQMWGCTNXNGA-UHFFFAOYSA-N
XLogP3.47
TPSA55.13 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.70
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-chloro-N-(4-methoxy-1,2-benzoxazol-3-yl)benzamide
CID 67407982
N-(3-chlorophenyl)-2-methylbutanamide
CID 4636150
2-(2-methylbutanoylamino)pyridine-3-carboxylic acid
CID 63654439
N-(4-chloro-2-pyridinyl)-2-methylbutanamide
CID 115626778
2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 2841118
(2S)-2-methyl-N-(2,4,5-trichlorophenyl)butanamide
CID 794436
1-benzyl-3-[(4-chloro-1,2-benzoxazol-3-yl)sulfanyl]urea
CID 87436007
N-[4-(1,3-benzoxazol-2-yl)phenyl]-2-methylbutanamide
CID 2966077
2-bromo-N-(2,6-dichlorophenyl)propanamide
CID 53414281
N-(2-ethylphenyl)-2-methylbutanamide
CID 3140517
3-amino-N-(2,3-dichlorophenyl)-2-methylpropanamide
CID 62669970
1-(3-chloro-2-methylphenyl)-2-methylbutan-1-one
CID 107101742

Frequently Asked Questions

What is the IUPAC name of N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide?
The IUPAC name of N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide (CID 67409017) is N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide.
What is the SMILES notation for N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide?
The canonical SMILES for N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide is CCC(C)C(=O)Nc1noc2cccc(Cl)c12.
What is the InChIKey of N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide?
The InChIKey is UVZQMWGCTNXNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClN2O2/c1-3-7(2)12(16)14-11-10-8(13)5-4-6-9(10)17-15-11/h4-7H,3H2,1-2H3,(H,14,15,16).
What are the key properties of N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide?
N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide has a molecular weight of 252.70 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chloro-1,2-benzoxazol-3-yl)-2-methylbutanamide is sourced from PubChem (CID 67409017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).