4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide

C19H19ClN2O4 — CID 51153465

IUPAC4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1Cl
InChIInChI=1S/C19H19ClN2O4/c1-12-9-14(5-6-15(12)20)25-8-2-3-18(23)21-13-4-7-17-16(10-13)22-19(24)11-26-17/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyJNQUFSAQJNGYSR-UHFFFAOYSA-N
MW374.82 g/mol
LogP3.78
Rot. Bonds6

About 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide

4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide (PubChem CID 51153465) has the molecular formula C19H19ClN2O4 and a molecular weight of 374.82 g/mol. Its IUPAC name is 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide.

Molecular Properties

Compound Name4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
PubChem CID51153465
Molecular FormulaC19H19ClN2O4
Molecular Weight374.82 g/mol
Exact Mass374.10
IUPAC Name4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
SMILESCc1cc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1Cl
InChIInChI=1S/C19H19ClN2O4/c1-12-9-14(5-6-15(12)20)25-8-2-3-18(23)21-13-4-7-17-16(10-13)22-19(24)11-26-17/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,23)(H,22,24)
InChIKeyJNQUFSAQJNGYSR-UHFFFAOYSA-N
XLogP3.78
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.82
LogP ≤ 53.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(4-chloro-3-methylphenoxy)-N-(3,4-dimethylphenyl)butanamide
CID 19191215
4-oxo-N-(3-oxo-4H-1,4-benzoxazin-6-yl)pentanamide
CID 60637259
4-(4-chloro-3-methylphenoxy)-N-(2,3-dihydro-1H-inden-5-yl)butanamide
CID 8892876
3-(4-chlorophenyl)sulfanyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)propanamide
CID 51153528
4-(4-chloro-3-methylphenoxy)-N-(4-methyl-3-nitrophenyl)butanamide
CID 19191276
4-cyclohexyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 29357799
4-(methylamino)-N-(3-oxo-4H-1,4-benzoxazin-7-yl)butanamide
CID 119704209
3,3-dimethyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide
CID 24654705
5-methyl-N-(3-oxo-4H-1,4-benzoxazin-6-yl)-1,2-oxazole-3-carboxamide
CID 35528644
2-(2,5-dimethylpyrrol-1-yl)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)acetamide
CID 110205820
4-(4-chloro-3-methylphenoxy)-N-[4-[2-(ethylamino)-2-oxoethoxy]phenyl]butanamide
CID 32937961
4-(4-chloro-3-methylphenoxy)-N-(5-chloro-2-methylphenyl)butanamide
CID 19191267

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
The IUPAC name of 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide (CID 51153465) is 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide.
What is the SMILES notation for 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
The canonical SMILES for 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide is Cc1cc(OCCCC(=O)Nc2ccc3c(c2)NC(=O)CO3)ccc1Cl.
What is the InChIKey of 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
The InChIKey is JNQUFSAQJNGYSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClN2O4/c1-12-9-14(5-6-15(12)20)25-8-2-3-18(23)21-13-4-7-17-16(10-13)22-19(24)11-26-17/h4-7,9-10H,2-3,8,11H2,1H3,(H,21,23)(H,22,24).
What are the key properties of 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide?
4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide has a molecular weight of 374.82 g/mol, XLogP of 3.78, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-3-methylphenoxy)-N-(3-oxo-4H-1,4-benzoxazin-6-yl)butanamide is sourced from PubChem (CID 51153465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).