N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

C19H16ClN3O3 — CID 46647504

IUPACN-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C19H16ClN3O3/c1-12-19(25)23(16-4-2-3-5-17(16)26-12)9-8-18(24)22-14-7-6-13(11-21)15(20)10-14/h2-7,10,12H,8-9H2,1H3,(H,22,24)
InChIKeyFGGDXQQEKMQYGV-UHFFFAOYSA-N
MW369.81 g/mol
LogP3.35
Rot. Bonds4

About N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide

N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (PubChem CID 46647504) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.

Molecular Properties

Compound NameN-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
PubChem CID46647504
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC NameN-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
SMILESCC1Oc2ccccc2N(CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O
InChIInChI=1S/C19H16ClN3O3/c1-12-19(25)23(16-4-2-3-5-17(16)26-12)9-8-18(24)22-14-7-6-13(11-21)15(20)10-14/h2-7,10,12H,8-9H2,1H3,(H,22,24)
InChIKeyFGGDXQQEKMQYGV-UHFFFAOYSA-N
XLogP3.35
TPSA82.43 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(3-chloro-4-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55451332
5-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzene-1,3-dicarboxamide
CID 42923680
N-(4-chloro-2-methylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 51265149
N-(2-chloro-4-fluorophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46647482
N-[4-(2-amino-2-oxoethyl)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 55614384
4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]-N-propylbenzamide
CID 55894706
N-(3-chloro-4-cyanophenyl)-3-(2-methyl-2,3-dihydroindol-1-yl)propanamide
CID 55482360
N-[4-(cyclopropylcarbamoylamino)phenyl]-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46533170
N-(3-chloro-4-methoxyphenyl)-2-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 23409470
methyl 2-[[4-[3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanoylamino]benzoyl]amino]acetate
CID 46584733
N-(2,6-diethylphenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 17498460
3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)-N-[3-(2-oxoimidazolidin-1-yl)phenyl]propanamide
CID 55720079

Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The IUPAC name of N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide (CID 46647504) is N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide.
What is the SMILES notation for N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The canonical SMILES for N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is CC1Oc2ccccc2N(CCC(=O)Nc2ccc(C#N)c(Cl)c2)C1=O.
What is the InChIKey of N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
The InChIKey is FGGDXQQEKMQYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c1-12-19(25)23(16-4-2-3-5-17(16)26-12)9-8-18(24)22-14-7-6-13(11-21)15(20)10-14/h2-7,10,12H,8-9H2,1H3,(H,22,24).
What are the key properties of N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide?
N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide has a molecular weight of 369.81 g/mol, XLogP of 3.35, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-cyanophenyl)-3-(2-methyl-3-oxo-1,4-benzoxazin-4-yl)propanamide is sourced from PubChem (CID 46647504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).