4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide

C24H28Cl2N2O3 — CID 100686326

IUPAC4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C24H28Cl2N2O3/c25-18-3-8-21(22(26)17-18)24(9-14-30-15-10-24)23(29)27-19-4-6-20(7-5-19)31-16-13-28-11-1-2-12-28/h3-8,17H,1-2,9-16H2,(H,27,29)
InChIKeyWIJIBILJPKSGGS-UHFFFAOYSA-N
MW463.41 g/mol
LogP5.15
Rot. Bonds7

About 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide

4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide (PubChem CID 100686326) has the molecular formula C24H28Cl2N2O3 and a molecular weight of 463.41 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
PubChem CID100686326
Molecular FormulaC24H28Cl2N2O3
Molecular Weight463.41 g/mol
Exact Mass462.15
IUPAC Name4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C24H28Cl2N2O3/c25-18-3-8-21(22(26)17-18)24(9-14-30-15-10-24)23(29)27-19-4-6-20(7-5-19)31-16-13-28-11-1-2-12-28/h3-8,17H,1-2,9-16H2,(H,27,29)
InChIKeyWIJIBILJPKSGGS-UHFFFAOYSA-N
XLogP5.15
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.41
LogP ≤ 55.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100686497
1-(2,4-dichlorophenyl)-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 100667622
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-chlorophenyl)cyclopentane-1-carboxamide
CID 100666686
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
CID 100686480
1-(4-chlorophenyl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100665527
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-4-(4-fluorophenyl)oxane-4-carboxamide
CID 100683600
4-(3-methylphenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100680832
1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide
CID 133194312
1-(2,4-dichlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100677257
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide (CID 100686326) is 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide is O=C(Nc1ccc(OCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
The InChIKey is WIJIBILJPKSGGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H28Cl2N2O3/c25-18-3-8-21(22(26)17-18)24(9-14-30-15-10-24)23(29)27-19-4-6-20(7-5-19)31-16-13-28-11-1-2-12-28/h3-8,17H,1-2,9-16H2,(H,27,29).
What are the key properties of 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide?
4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide has a molecular weight of 463.41 g/mol, XLogP of 5.15, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100686326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).