(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one

C32H41N3O3 — CID 164625565

IUPAC(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C32H41N3O3/c1-6-35(24-26-11-7-8-12-30(26)34(4)5)21-9-10-22-38-28-18-19-29(32(37)23-28)31(36)20-15-25-13-16-27(17-14-25)33(2)3/h7-8,11-20,23,37H,6,9-10,21-22,24H2,1-5H3/b20-15+
InChIKeyGHFIKDLBPJBPCZ-HMMYKYKNSA-N
MW515.70 g/mol
LogP6.10
Rot. Bonds14

About (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one

(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one (PubChem CID 164625565) has the molecular formula C32H41N3O3 and a molecular weight of 515.70 g/mol. Its IUPAC name is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one.

Molecular Properties

Compound Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one
PubChem CID164625565
Molecular FormulaC32H41N3O3
Molecular Weight515.70 g/mol
Exact Mass515.31
IUPAC Name(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one
SMILESCCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C
InChIInChI=1S/C32H41N3O3/c1-6-35(24-26-11-7-8-12-30(26)34(4)5)21-9-10-22-38-28-18-19-29(32(37)23-28)31(36)20-15-25-13-16-27(17-14-25)33(2)3/h7-8,11-20,23,37H,6,9-10,21-22,24H2,1-5H3/b20-15+
InChIKeyGHFIKDLBPJBPCZ-HMMYKYKNSA-N
XLogP6.10
TPSA56.25 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500515.70
LogP ≤ 56.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The IUPAC name of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one (CID 164625565) is (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one.
What is the SMILES notation for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The canonical SMILES for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one is CCN(CCCCOc1ccc(C(=O)/C=C/c2ccc(N(C)C)cc2)c(O)c1)Cc1ccccc1N(C)C.
What is the InChIKey of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
The InChIKey is GHFIKDLBPJBPCZ-HMMYKYKNSA-N. The full InChI is InChI=1S/C32H41N3O3/c1-6-35(24-26-11-7-8-12-30(26)34(4)5)21-9-10-22-38-28-18-19-29(32(37)23-28)31(36)20-15-25-13-16-27(17-14-25)33(2)3/h7-8,11-20,23,37H,6,9-10,21-22,24H2,1-5H3/b20-15+.
What are the key properties of (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one?
(E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one has a molecular weight of 515.70 g/mol, XLogP of 6.10, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-(dimethylamino)phenyl]-1-[4-[4-[[2-(dimethylamino)phenyl]methyl-ethylamino]butoxy]-2-hydroxyphenyl]prop-2-en-1-one is sourced from PubChem (CID 164625565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).