1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone

C28H40Cl2N2O3 — CID 23459050

IUPAC1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone
SMILESCCN(CC)C(C)COC(OCC(C)N(CC)CC)(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H40Cl2N2O3/c1-7-31(8-2)21(5)19-34-28(24-13-17-26(30)18-14-24,35-20-22(6)32(9-3)10-4)27(33)23-11-15-25(29)16-12-23/h11-18,21-22H,7-10,19-20H2,1-6H3
InChIKeyVJSKNURNKHURCR-UHFFFAOYSA-N
MW523.55 g/mol
LogP6.52
Rot. Bonds15

About 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone

1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone (PubChem CID 23459050) has the molecular formula C28H40Cl2N2O3 and a molecular weight of 523.55 g/mol. Its IUPAC name is 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone.

Molecular Properties

Compound Name1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone
PubChem CID23459050
Molecular FormulaC28H40Cl2N2O3
Molecular Weight523.55 g/mol
Exact Mass522.24
IUPAC Name1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone
SMILESCCN(CC)C(C)COC(OCC(C)N(CC)CC)(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1
InChIInChI=1S/C28H40Cl2N2O3/c1-7-31(8-2)21(5)19-34-28(24-13-17-26(30)18-14-24,35-20-22(6)32(9-3)10-4)27(33)23-11-15-25(29)16-12-23/h11-18,21-22H,7-10,19-20H2,1-6H3
InChIKeyVJSKNURNKHURCR-UHFFFAOYSA-N
XLogP6.52
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500523.55
LogP ≤ 56.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2-[ethyl(2-methylbutyl)amino]propan-1-one
CID 79476971
1-(4-chlorophenyl)-3-[ethyl(1-methoxypropan-2-yl)amino]propan-1-one
CID 62619707
1-(4-chlorophenyl)-2-[methyl(2-methylbutan-2-yl)amino]propan-1-one
CID 63964851
1-(4-chlorophenyl)-2-(diethylamino)-2-methylpropan-1-one
CID 79054221
2-[[1-(4-chlorophenyl)-1-oxopropan-2-yl]-ethylamino]-N-ethylacetamide
CID 62031823
1-(4-chlorophenyl)-2-(diethylamino)-2-ethylbutan-1-one
CID 79062686
2-[4-[2-(4-chlorophenyl)-2,2-dimethoxyacetyl]phenoxy]acetic acid
CID 59816693
1-(4-chlorophenyl)-2-[[1,1,1,3,3,3-hexadeuterio-2-(trideuteriomethyl)propan-2-yl]amino]propan-1-one
CID 169437498
1-(4-chlorophenyl)-2-hydroperoxy-3-(2-hydroxypropoxy)-2-methylpropan-1-one
CID 88505367
1-(4-chlorophenyl)-2-(ethylamino)propan-1-one;hydrochloride
CID 131851401
4-chloro-N-propan-2-ylbenzamide
CID 24045
4-chloro-N-[2-hydroxy-3-[(2-methylpropan-2-yl)oxy]propyl]benzamide
CID 166959386

Frequently Asked Questions

What is the IUPAC name of 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone?
The IUPAC name of 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone (CID 23459050) is 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone.
What is the SMILES notation for 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone?
The canonical SMILES for 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone is CCN(CC)C(C)COC(OCC(C)N(CC)CC)(C(=O)c1ccc(Cl)cc1)c1ccc(Cl)cc1.
What is the InChIKey of 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone?
The InChIKey is VJSKNURNKHURCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40Cl2N2O3/c1-7-31(8-2)21(5)19-34-28(24-13-17-26(30)18-14-24,35-20-22(6)32(9-3)10-4)27(33)23-11-15-25(29)16-12-23/h11-18,21-22H,7-10,19-20H2,1-6H3.
What are the key properties of 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone?
1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone has a molecular weight of 523.55 g/mol, XLogP of 6.52, 15 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-bis(4-chlorophenyl)-2,2-bis[2-(diethylamino)propoxy]ethanone is sourced from PubChem (CID 23459050), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).