but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine

C22H27NO5S — CID 67862670

IUPACbut-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCCSc1ccc(OC(CCNC)c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23NOS.C4H4O4/c1-3-21-17-11-9-16(10-12-17)20-18(13-14-19-2)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-12,18-19H,3,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJRHDEOKMROCNFY-UHFFFAOYSA-N
MW417.53 g/mol
LogP4.24
Rot. Bonds10

About but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine

but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine (PubChem CID 67862670) has the molecular formula C22H27NO5S and a molecular weight of 417.53 g/mol. Its IUPAC name is but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine.

Molecular Properties

Compound Namebut-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
PubChem CID67862670
Molecular FormulaC22H27NO5S
Molecular Weight417.53 g/mol
Exact Mass417.16
IUPAC Namebut-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
SMILESCCSc1ccc(OC(CCNC)c2ccccc2)cc1.O=C(O)C=CC(=O)O
InChIInChI=1S/C18H23NOS.C4H4O4/c1-3-21-17-11-9-16(10-12-17)20-18(13-14-19-2)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-12,18-19H,3,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8)
InChIKeyJRHDEOKMROCNFY-UHFFFAOYSA-N
XLogP4.24
TPSA95.86 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.53
LogP ≤ 54.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(Z)-but-2-enedioic acid;N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine
CID 11281720
3-(4-fluorophenoxy)-N-methyl-3-phenylpropan-1-amine;oxalic acid
CID 12807456
(3S)-3-(4-iodophenoxy)-N-methyl-3-phenylpropan-1-amine
CID 10338938
3-(2-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine
CID 19102986
4-[4-[3-(methylamino)-1-phenylpropoxy]phenyl]butan-1-ol
CID 90229708
(E)-but-2-enedioic acid;3-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 23568914
N-methyl-3-phenyl-3-[4-(trifluoromethyl)phenoxy]propan-1-amine chloride
CID 44669843
N-methyl-3-(2-methylphenoxy)-3-phenylpropan-1-amine;oxalic acid
CID 11609891
(E)-4-(4-ethylsulfanylphenyl)-4-(methylamino)but-2-enoic acid
CID 116956346
decanoic acid;N-methyl-3-phenyl-3-(3-propylphenoxy)propan-1-amine
CID 10253513
(E)-but-2-enedioic acid;4-fluoro-7-[(1R)-3-(methylamino)-1-phenylpropoxy]-1-benzothiophene-2-carbonitrile
CID 87903366
(3R)-N-methyl-3-phenyl-3-(2-propylsulfanylphenoxy)propan-1-amine
CID 11175584

Frequently Asked Questions

What is the IUPAC name of but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine?
The IUPAC name of but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine (CID 67862670) is but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine.
What is the SMILES notation for but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine?
The canonical SMILES for but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine is CCSc1ccc(OC(CCNC)c2ccccc2)cc1.O=C(O)C=CC(=O)O.
What is the InChIKey of but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine?
The InChIKey is JRHDEOKMROCNFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23NOS.C4H4O4/c1-3-21-17-11-9-16(10-12-17)20-18(13-14-19-2)15-7-5-4-6-8-15;5-3(6)1-2-4(7)8/h4-12,18-19H,3,13-14H2,1-2H3;1-2H,(H,5,6)(H,7,8).
What are the key properties of but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine?
but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine has a molecular weight of 417.53 g/mol, XLogP of 4.24, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-2-enedioic acid;3-(4-ethylsulfanylphenoxy)-N-methyl-3-phenylpropan-1-amine is sourced from PubChem (CID 67862670), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).