4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide

C25H30Cl2N2O3 — CID 100686497

IUPAC4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C25H30Cl2N2O3/c26-19-4-9-22(23(27)18-19)25(10-16-31-17-11-25)24(30)28-20-5-7-21(8-6-20)32-15-3-14-29-12-1-2-13-29/h4-9,18H,1-3,10-17H2,(H,28,30)
InChIKeyJDGGGRHPTRXAKT-UHFFFAOYSA-N
MW477.43 g/mol
LogP5.55
Rot. Bonds8

About 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide

4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide (PubChem CID 100686497) has the molecular formula C25H30Cl2N2O3 and a molecular weight of 477.43 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
PubChem CID100686497
Molecular FormulaC25H30Cl2N2O3
Molecular Weight477.43 g/mol
Exact Mass476.16
IUPAC Name4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
SMILESO=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1
InChIInChI=1S/C25H30Cl2N2O3/c26-19-4-9-22(23(27)18-19)25(10-16-31-17-11-25)24(30)28-20-5-7-21(8-6-20)32-15-3-14-29-12-1-2-13-29/h4-9,18H,1-3,10-17H2,(H,28,30)
InChIKeyJDGGGRHPTRXAKT-UHFFFAOYSA-N
XLogP5.55
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500477.43
LogP ≤ 55.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100686326
4-(2,4-dichlorophenyl)-N-(4-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
CID 100686480
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-phenyl-N-[4-(3-piperidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100679278
1-(2,4-dichlorophenyl)-N-[4-[2-(4-methylpiperidin-1-yl)ethoxy]phenyl]cyclopentane-1-carboxamide
CID 100667622
1-(2,4-dichlorophenyl)-N-[4-[3-(2-methylpiperidin-1-yl)propoxy]phenyl]cyclohexane-1-carboxamide
CID 133194312
N-[4-[2-(azepan-1-yl)ethoxy]phenyl]-1-(2-chlorophenyl)cyclopentane-1-carboxamide
CID 100666686
1-(4-chlorophenyl)-N-[4-(2-morpholin-4-ylethoxy)phenyl]cyclopentane-1-carboxamide
CID 100665527
1-(2,4-dichlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100677257
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

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide (CID 100686497) is 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide is O=C(Nc1ccc(OCCCN2CCCC2)cc1)C1(c2ccc(Cl)cc2Cl)CCOCC1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
The InChIKey is JDGGGRHPTRXAKT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30Cl2N2O3/c26-19-4-9-22(23(27)18-19)25(10-16-31-17-11-25)24(30)28-20-5-7-21(8-6-20)32-15-3-14-29-12-1-2-13-29/h4-9,18H,1-3,10-17H2,(H,28,30).
What are the key properties of 4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide?
4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide has a molecular weight of 477.43 g/mol, XLogP of 5.55, 8 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-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100686497), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).