N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide

C20H23ClN2O4 — CID 112989722

IUPACN-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide
SMILESCOc1cc(Nc2ccc(NC(=O)C3CCOCC3)cc2)c(OC)cc1Cl
InChIInChI=1S/C20H23ClN2O4/c1-25-18-12-17(19(26-2)11-16(18)21)22-14-3-5-15(6-4-14)23-20(24)13-7-9-27-10-8-13/h3-6,11-13,22H,7-10H2,1-2H3,(H,23,24)
InChIKeyUJFIMDGXPRDCRI-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.47
Rot. Bonds6

About N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide

N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide (PubChem CID 112989722) has the molecular formula C20H23ClN2O4 and a molecular weight of 390.87 g/mol. Its IUPAC name is N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound NameN-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide
PubChem CID112989722
Molecular FormulaC20H23ClN2O4
Molecular Weight390.87 g/mol
Exact Mass390.13
IUPAC NameN-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide
SMILESCOc1cc(Nc2ccc(NC(=O)C3CCOCC3)cc2)c(OC)cc1Cl
InChIInChI=1S/C20H23ClN2O4/c1-25-18-12-17(19(26-2)11-16(18)21)22-14-3-5-15(6-4-14)23-20(24)13-7-9-27-10-8-13/h3-6,11-13,22H,7-10H2,1-2H3,(H,23,24)
InChIKeyUJFIMDGXPRDCRI-UHFFFAOYSA-N
XLogP4.47
TPSA68.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(3-chloro-4-methoxyphenyl)oxane-4-carboxamide
CID 31963649
N-[5-(4-chloro-2,5-dimethoxyanilino)-2-pyridinyl]cyclopropanecarboxamide
CID 113036885
N-[5-(5-chloro-2-methoxyanilino)-2-pyridinyl]oxane-4-carboxamide
CID 113033852
N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]-2,2-dimethylpropanamide
CID 112989711
N-[6-(4-chloro-2,5-dimethoxyanilino)-3-pyridinyl]cyclohexanecarboxamide
CID 113022471
N-[4-(cyclopropanecarbonylamino)phenyl]oxane-4-carboxamide
CID 30179617
N-[4-(3-chloro-4-fluoroanilino)phenyl]oxane-4-carboxamide
CID 112987167
N-[4-(2-methoxyanilino)phenyl]cyclopropanecarboxamide
CID 112987323
N-(3-chloro-4-methoxyphenyl)oxane-3-carboxamide
CID 110859516
N-(4-amino-2-methoxyphenyl)oxane-4-carboxamide
CID 53410709
N-[6-(2,4-dimethoxyanilino)-3-pyridinyl]oxane-4-carboxamide
CID 113020060
N-(4-chloro-2,5-dimethoxyphenyl)thiane-4-carboxamide
CID 110864457

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide?
The IUPAC name of N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide (CID 112989722) is N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide.
What is the SMILES notation for N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide?
The canonical SMILES for N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide is COc1cc(Nc2ccc(NC(=O)C3CCOCC3)cc2)c(OC)cc1Cl.
What is the InChIKey of N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide?
The InChIKey is UJFIMDGXPRDCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23ClN2O4/c1-25-18-12-17(19(26-2)11-16(18)21)22-14-3-5-15(6-4-14)23-20(24)13-7-9-27-10-8-13/h3-6,11-13,22H,7-10H2,1-2H3,(H,23,24).
What are the key properties of N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide?
N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide has a molecular weight of 390.87 g/mol, XLogP of 4.47, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-chloro-2,5-dimethoxyanilino)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 112989722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).