2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone

C26H29NO2 — CID 123586640

IUPAC2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone
SMILESCC(C)CCCc1cccc(NCC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H29NO2/c1-20(2)8-6-9-21-10-7-11-23(18-21)27-19-26(28)22-14-16-25(17-15-22)29-24-12-4-3-5-13-24/h3-5,7,10-18,20,27H,6,8-9,19H2,1-2H3
InChIKeyMYZUBAATGBBOOJ-UHFFFAOYSA-N
MW387.52 g/mol
LogP6.75
Rot. Bonds10

About 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone

2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone (PubChem CID 123586640) has the molecular formula C26H29NO2 and a molecular weight of 387.52 g/mol. Its IUPAC name is 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone.

Molecular Properties

Compound Name2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone
PubChem CID123586640
Molecular FormulaC26H29NO2
Molecular Weight387.52 g/mol
Exact Mass387.22
IUPAC Name2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone
SMILESCC(C)CCCc1cccc(NCC(=O)c2ccc(Oc3ccccc3)cc2)c1
InChIInChI=1S/C26H29NO2/c1-20(2)8-6-9-21-10-7-11-23(18-21)27-19-26(28)22-14-16-25(17-15-22)29-24-12-4-3-5-13-24/h3-5,7,10-18,20,27H,6,8-9,19H2,1-2H3
InChIKeyMYZUBAATGBBOOJ-UHFFFAOYSA-N
XLogP6.75
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.52
LogP ≤ 56.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-[3-(hydroxymethyl)anilino]-1-(4-phenoxyphenyl)ethanone
CID 67203134
2-(3-methoxyanilino)-1-(4-methoxyphenyl)ethanone
CID 1133350
3-[3-(4-methylpentylamino)phenyl]propanoic acid
CID 122044389
oxalic acid;1-(4-phenoxyphenyl)-2-(propan-2-ylamino)ethanone
CID 19597477
2-anilino-1-[4-(2-anilinoacetyl)phenyl]ethanone
CID 2749284
1-(5-fluoro-4-methylpentyl)-3-phenoxybenzene
CID 151721910
N-[3-[[2-[3-(3-methylbutoxy)anilino]-2-oxoethyl]amino]phenyl]-3-phenylpropanamide
CID 54837285
N-[2-oxo-2-[[(2S)-4-phenylbutan-2-yl]amino]ethyl]-4-phenoxybenzamide
CID 25483291
N-[2-(3-methoxyphenyl)ethyl]-2-(4-phenoxyanilino)acetamide
CID 109001103
1,7-bis(4-phenoxyphenyl)heptan-1-one
CID 130400108
1-(4-methylpentyl)-3-phenylbenzene
CID 19790542
2-[4-(2-methylpropoxy)anilino]-N-[3-(3-phenylpropoxy)phenyl]acetamide
CID 54820471

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone?
The IUPAC name of 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone (CID 123586640) is 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone.
What is the SMILES notation for 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone?
The canonical SMILES for 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone is CC(C)CCCc1cccc(NCC(=O)c2ccc(Oc3ccccc3)cc2)c1.
What is the InChIKey of 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone?
The InChIKey is MYZUBAATGBBOOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29NO2/c1-20(2)8-6-9-21-10-7-11-23(18-21)27-19-26(28)22-14-16-25(17-15-22)29-24-12-4-3-5-13-24/h3-5,7,10-18,20,27H,6,8-9,19H2,1-2H3.
What are the key properties of 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone?
2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone has a molecular weight of 387.52 g/mol, XLogP of 6.75, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-methylpentyl)anilino]-1-(4-phenoxyphenyl)ethanone is sourced from PubChem (CID 123586640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).