ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate

C28H33NO3S — CID 58816031

IUPACethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(Sc1ccc(NCCc2ccc(OCc3ccccc3)cc2)cc1)C(C)C
InChIInChI=1S/C28H33NO3S/c1-4-31-28(30)27(21(2)3)33-26-16-12-24(13-17-26)29-19-18-22-10-14-25(15-11-22)32-20-23-8-6-5-7-9-23/h5-17,21,27,29H,4,18-20H2,1-3H3
InChIKeyRXFHPLIVGMFPKA-UHFFFAOYSA-N
MW463.64 g/mol
LogP6.60
Rot. Bonds12

About ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate

ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate (PubChem CID 58816031) has the molecular formula C28H33NO3S and a molecular weight of 463.64 g/mol. Its IUPAC name is ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate.

Molecular Properties

Compound Nameethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate
PubChem CID58816031
Molecular FormulaC28H33NO3S
Molecular Weight463.64 g/mol
Exact Mass463.22
IUPAC Nameethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate
SMILESCCOC(=O)C(Sc1ccc(NCCc2ccc(OCc3ccccc3)cc2)cc1)C(C)C
InChIInChI=1S/C28H33NO3S/c1-4-31-28(30)27(21(2)3)33-26-16-12-24(13-17-26)29-19-18-22-10-14-25(15-11-22)32-20-23-8-6-5-7-9-23/h5-17,21,27,29H,4,18-20H2,1-3H3
InChIKeyRXFHPLIVGMFPKA-UHFFFAOYSA-N
XLogP6.60
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.64
LogP ≤ 56.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 3652798
ethyl 3-[4-[14-(4-phenylmethoxyphenyl)tetradecylamino]phenyl]prop-2-enoate
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[4-(2-phenylethylamino)phenyl] (2S)-2-hydroxypropanoate
CID 175114702
Ethyl 3-[4-(benzyloxy)phenyl]-2-methyl-3-oxopropanoate lithium salt
CID 69109805
tert-butyl N-[2-(4-phenylmethoxyanilino)ethyl]carbamate
CID 54527689
N-butyl-3-(4-phenylmethoxyanilino)propanamide
CID 109012323
ethyl 2-oxo-4-(4-phenylmethoxyphenyl)butanoate
CID 19903100
N-(2-phenylethyl)-4-propan-2-yloxyaniline
CID 28969676
N',N'-dimethyl-N-(4-phenylmethoxyphenyl)ethane-1,2-diamine
CID 82096405
N-methyl-N-phenyl-3-(4-phenylmethoxyanilino)propanamide
CID 109034597
N-[4-[[2-(4-phenylmethoxyanilino)acetyl]amino]phenyl]butanamide
CID 54821938
N-(2-methylpropyl)-4-phenylmethoxyaniline
CID 57172587

Frequently Asked Questions

What is the IUPAC name of ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate?
The IUPAC name of ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate (CID 58816031) is ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate.
What is the SMILES notation for ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate?
The canonical SMILES for ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate is CCOC(=O)C(Sc1ccc(NCCc2ccc(OCc3ccccc3)cc2)cc1)C(C)C.
What is the InChIKey of ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate?
The InChIKey is RXFHPLIVGMFPKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33NO3S/c1-4-31-28(30)27(21(2)3)33-26-16-12-24(13-17-26)29-19-18-22-10-14-25(15-11-22)32-20-23-8-6-5-7-9-23/h5-17,21,27,29H,4,18-20H2,1-3H3.
What are the key properties of ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate?
ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate has a molecular weight of 463.64 g/mol, XLogP of 6.60, 12 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-methyl-2-[4-[2-(4-phenylmethoxyphenyl)ethylamino]phenyl]sulfanylbutanoate is sourced from PubChem (CID 58816031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).