4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide

C25H32Cl2N2O3 — CID 100686480

IUPAC4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1
InChIInChI=1S/C25H32Cl2N2O3/c1-3-29(4-2)14-5-15-32-21-9-7-20(8-10-21)28-24(30)25(12-16-31-17-13-25)22-11-6-19(26)18-23(22)27/h6-11,18H,3-5,12-17H2,1-2H3,(H,28,30)
InChIKeyXBCVFCYORVZVOK-UHFFFAOYSA-N
MW479.45 g/mol
LogP5.79
Rot. Bonds10

About 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide

4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide (PubChem CID 100686480) has the molecular formula C25H32Cl2N2O3 and a molecular weight of 479.45 g/mol. Its IUPAC name is 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide.

Molecular Properties

Compound Name4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
PubChem CID100686480
Molecular FormulaC25H32Cl2N2O3
Molecular Weight479.45 g/mol
Exact Mass478.18
IUPAC Name4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide
SMILESCCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1
InChIInChI=1S/C25H32Cl2N2O3/c1-3-29(4-2)14-5-15-32-21-9-7-20(8-10-21)28-24(30)25(12-16-31-17-13-25)22-11-6-19(26)18-23(22)27/h6-11,18H,3-5,12-17H2,1-2H3,(H,28,30)
InChIKeyXBCVFCYORVZVOK-UHFFFAOYSA-N
XLogP5.79
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.45
LogP ≤ 55.79
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-ethoxyphenyl)oxane-4-carboxamide
CID 100686130
4-(2,4-dichlorophenyl)-N-[4-(2-methylpropoxy)phenyl]oxane-4-carboxamide
CID 100686190
4-(2,4-dichlorophenyl)-N-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]oxane-4-carboxamide
CID 100686497
4-(2,4-dichlorophenyl)-N-[4-(2-pyrrolidin-1-ylethoxy)phenyl]oxane-4-carboxamide
CID 100686326
1-(2,4-dichlorophenyl)-N-[4-[2-(dimethylamino)ethoxy]phenyl]cyclohexane-1-carboxamide
CID 100677257
N-(6-butoxy-5-methyl-3-pyridinyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100773065
N-[4-[3-(diethylamino)propoxy]phenyl]-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100673292
N-(2-cyano-4-propoxyphenyl)-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100749973
ethyl 5-[[4-(2,4-dichlorophenyl)oxane-4-carbonyl]amino]-2-propoxybenzoate
CID 100749887
N-[3-chloro-4-(1-methoxypropan-2-yloxy)phenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 133245793
N-[3-chloro-4-[(2R)-1-methoxypropan-2-yl]oxyphenyl]-4-(2,4-dichlorophenyl)oxane-4-carboxamide
CID 100686861
4-(2,4-dichlorophenyl)-N-(4-methoxy-3-methylphenyl)oxane-4-carboxamide
CID 95163453

Frequently Asked Questions

What is the IUPAC name of 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide?
The IUPAC name of 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide (CID 100686480) is 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide.
What is the SMILES notation for 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide?
The canonical SMILES for 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide is CCN(CC)CCCOc1ccc(NC(=O)C2(c3ccc(Cl)cc3Cl)CCOCC2)cc1.
What is the InChIKey of 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide?
The InChIKey is XBCVFCYORVZVOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32Cl2N2O3/c1-3-29(4-2)14-5-15-32-21-9-7-20(8-10-21)28-24(30)25(12-16-31-17-13-25)22-11-6-19(26)18-23(22)27/h6-11,18H,3-5,12-17H2,1-2H3,(H,28,30).
What are the key properties of 4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide?
4-(2,4-dichlorophenyl)-N-[4-[3-(diethylamino)propoxy]phenyl]oxane-4-carboxamide has a molecular weight of 479.45 g/mol, XLogP of 5.79, 10 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-(diethylamino)propoxy]phenyl]oxane-4-carboxamide is sourced from PubChem (CID 100686480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).