4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

C27H38ClN2O6P — CID 44760201

IUPAC4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
SMILESCCOP(=O)(CCCCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C27H38ClN2O6P/c1-5-34-37(33,35-6-2)20-8-7-18-30-26(32)27(3,4)36-24-15-9-21(10-16-24)17-19-29-25(31)22-11-13-23(28)14-12-22/h9-16H,5-8,17-20H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyVIOMEMVYQUEGBW-UHFFFAOYSA-N
MW553.04 g/mol
LogP5.63
Rot. Bonds16

About 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide

4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (PubChem CID 44760201) has the molecular formula C27H38ClN2O6P and a molecular weight of 553.04 g/mol. Its IUPAC name is 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.

Molecular Properties

Compound Name4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
PubChem CID44760201
Molecular FormulaC27H38ClN2O6P
Molecular Weight553.04 g/mol
Exact Mass552.22
IUPAC Name4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide
SMILESCCOP(=O)(CCCCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)OCC
InChIInChI=1S/C27H38ClN2O6P/c1-5-34-37(33,35-6-2)20-8-7-18-30-26(32)27(3,4)36-24-15-9-21(10-16-24)17-19-29-25(31)22-11-13-23(28)14-12-22/h9-16H,5-8,17-20H2,1-4H3,(H,29,31)(H,30,32)
InChIKeyVIOMEMVYQUEGBW-UHFFFAOYSA-N
XLogP5.63
TPSA102.96 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500553.04
LogP ≤ 55.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-N-[2-[4-(2-methyl-3-oxobutan-2-yl)oxyphenyl]ethyl]benzamide;ethane;propane
CID 144618538
methyl 2-[4-[2-[(4-chlorobenzoyl)amino]ethyl]phenoxy]-2-methylpropanoate
CID 125389450
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
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
1-N-butyl-4-N-[2-(4-chlorophenyl)ethyl]benzene-1,4-dicarboxamide
CID 109043698
2-(4-chlorophenoxy)-N-(6-hydroxyhexyl)-2-methylpropanamide
CID 103919455
2-(4-chlorophenoxy)-2-methyl-N-[2-(4-propylphenoxy)ethyl]propanamide
CID 100519506
[(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
2-(4-chlorophenoxy)-N-[2-(3,4-dimethoxyphenyl)ethyl]-2-methylpropanamide
CID 1107035
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
ethyl 2-methyl-2-[4-[4-[2-[(4-methylbenzoyl)amino]ethyl]phenyl]phenoxy]propanoate
CID 21451956

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
The IUPAC name of 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide (CID 44760201) is 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide.
What is the SMILES notation for 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
The canonical SMILES for 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is CCOP(=O)(CCCCNC(=O)C(C)(C)Oc1ccc(CCNC(=O)c2ccc(Cl)cc2)cc1)OCC.
What is the InChIKey of 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
The InChIKey is VIOMEMVYQUEGBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H38ClN2O6P/c1-5-34-37(33,35-6-2)20-8-7-18-30-26(32)27(3,4)36-24-15-9-21(10-16-24)17-19-29-25(31)22-11-13-23(28)14-12-22/h9-16H,5-8,17-20H2,1-4H3,(H,29,31)(H,30,32).
What are the key properties of 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide?
4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide has a molecular weight of 553.04 g/mol, XLogP of 5.63, 16 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-[4-[1-(4-diethoxyphosphorylbutylamino)-2-methyl-1-oxopropan-2-yl]oxyphenyl]ethyl]benzamide is sourced from PubChem (CID 44760201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).