4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane

C25H36ClNO3 — CID 144618538

IUPAC4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
SMILESCC.CC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CCC
InChIInChI=1S/C20H22ClNO3.C3H8.C2H6/c1-14(23)20(2,3)25-18-10-4-15(5-11-18)12-13-22-19(24)16-6-8-17(21)9-7-16;1-3-2;1-2/h4-11H,12-13H2,1-3H3,(H,22,24);3H2,1-2H3;1-2H3
InChIKeyZSKOJHKAFJPOGQ-UHFFFAOYSA-N
MW434.02 g/mol
LogP6.50
Rot. Bonds7

About 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane

4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane (PubChem CID 144618538) has the molecular formula C25H36ClNO3 and a molecular weight of 434.02 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane.

Molecular Properties

Compound Name4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
PubChem CID144618538
Molecular FormulaC25H36ClNO3
Molecular Weight434.02 g/mol
Exact Mass433.24
IUPAC Name4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
SMILESCC.CC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CCC
InChIInChI=1S/C20H22ClNO3.C3H8.C2H6/c1-14(23)20(2,3)25-18-10-4-15(5-11-18)12-13-22-19(24)16-6-8-17(21)9-7-16;1-3-2;1-2/h4-11H,12-13H2,1-3H3,(H,22,24);3H2,1-2H3;1-2H3
InChIKeyZSKOJHKAFJPOGQ-UHFFFAOYSA-N
XLogP6.50
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500434.02
LogP ≤ 56.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 44760201
4-chloro-N-[2-[4-[1-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 51031050
[(2S)-2-aminopropanoyl]oxymethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139547470
S-[2-(4-hydroxyphenyl)-2-oxoethyl] 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanethioate
CID 72550649
4-chloro-N-[2-[4-[1-[[1-(docosa-4,7,10,13,16,19-hexaenoylamino)-2-methylpropan-2-yl]amino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 77224869
4-chloro-N-[2-[4-[1-[2-[2-[[(4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoyl]amino]ethylamino]ethylamino]-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
CID 51347560
[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]oxymethyl 2-ethyl-2-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]butanoate
CID 139547649
1-(1-amino-3,3-dimethylbutan-2-yl)oxycarbonyloxyethyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 139535109
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956
methyl 3-[[2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoyl]amino]-2-(docosa-4,7,10,13,16,19-hexaenoylamino)propanoate
CID 67093814

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane?
The IUPAC name of 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane (CID 144618538) is 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane.
What is the SMILES notation for 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane?
The canonical SMILES for 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane is CC.CC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1.CCC.
What is the InChIKey of 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane?
The InChIKey is ZSKOJHKAFJPOGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22ClNO3.C3H8.C2H6/c1-14(23)20(2,3)25-18-10-4-15(5-11-18)12-13-22-19(24)16-6-8-17(21)9-7-16;1-3-2;1-2/h4-11H,12-13H2,1-3H3,(H,22,24);3H2,1-2H3;1-2H3.
What are the key properties of 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane?
4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane has a molecular weight of 434.02 g/mol, XLogP of 6.50, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane is sourced from PubChem (CID 144618538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).