N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

C22H19ClN2O3 — CID 58600848

IUPACN-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(N2CCOc3c(C(=O)Nc4ccc(Cl)cc4)cccc32)cc1
InChIInChI=1S/C22H19ClN2O3/c1-27-18-11-9-17(10-12-18)25-13-14-28-21-19(3-2-4-20(21)25)22(26)24-16-7-5-15(23)6-8-16/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyBDTYVFVAMHJDKC-UHFFFAOYSA-N
MW394.86 g/mol
LogP5.13
Rot. Bonds4

About N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide

N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (PubChem CID 58600848) has the molecular formula C22H19ClN2O3 and a molecular weight of 394.86 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
PubChem CID58600848
Molecular FormulaC22H19ClN2O3
Molecular Weight394.86 g/mol
Exact Mass394.11
IUPAC NameN-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
SMILESCOc1ccc(N2CCOc3c(C(=O)Nc4ccc(Cl)cc4)cccc32)cc1
InChIInChI=1S/C22H19ClN2O3/c1-27-18-11-9-17(10-12-18)25-13-14-28-21-19(3-2-4-20(21)25)22(26)24-16-7-5-15(23)6-8-16/h2-12H,13-14H2,1H3,(H,24,26)
InChIKeyBDTYVFVAMHJDKC-UHFFFAOYSA-N
XLogP5.13
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500394.86
LogP ≤ 55.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(4-methyl-1,3-thiazol-2-yl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58601006
4-[5-(methylamino)-2-pyridinyl]-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600762
2,3-dichloro-N-(4-methoxyphenyl)benzamide
CID 881810
4-(5-methyl-2-pyridinyl)-N-(4-propoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11596544
N,2-bis(4-methoxyphenyl)-3-oxo-1H-isoindole-4-carboxamide
CID 46255708
4-[3-chloro-5-(hydroxymethyl)-2-pyridinyl]-N-[4-(2,2,2-trifluoroethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600805
4-(3-chloro-2-pyridinyl)-N-[4-methoxy-3-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 11503628
N-[4-(4-methoxyphenoxy)phenyl]-2-morpholin-4-ylbenzamide
CID 131937049
(3S)-3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethoxy)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600956
3-(hydroxymethyl)-4-(4-methoxyphenyl)-N-[4-(trifluoromethyl)phenyl]-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 67373745
N-(4-tert-butylphenyl)-4-(4-methyl-2-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 70662636
4-(3-chloro-2-pyridinyl)-N-(6-propan-2-yl-3-pyridinyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide
CID 58600740

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The IUPAC name of N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide (CID 58600848) is N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide.
What is the SMILES notation for N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The canonical SMILES for N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is COc1ccc(N2CCOc3c(C(=O)Nc4ccc(Cl)cc4)cccc32)cc1.
What is the InChIKey of N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
The InChIKey is BDTYVFVAMHJDKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN2O3/c1-27-18-11-9-17(10-12-18)25-13-14-28-21-19(3-2-4-20(21)25)22(26)24-16-7-5-15(23)6-8-16/h2-12H,13-14H2,1H3,(H,24,26).
What are the key properties of N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide?
N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide has a molecular weight of 394.86 g/mol, XLogP of 5.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-(4-methoxyphenyl)-2,3-dihydro-1,4-benzoxazine-8-carboxamide is sourced from PubChem (CID 58600848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).