(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

C26H29Cl3N2O — CID 25033361

IUPAC(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C26H29Cl3N2O/c27-23-5-3-21(4-6-23)22-11-13-30(14-12-22)18-20-9-15-31(16-10-20)26(32)8-2-19-1-7-24(28)25(29)17-19/h1-8,17,20,22H,9-16,18H2/b8-2+
InChIKeyAKKGFQRBBVGLEB-KRXBUXKQSA-N
MW491.89 g/mol
LogP6.78
Rot. Bonds5

About (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one

(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (PubChem CID 25033361) has the molecular formula C26H29Cl3N2O and a molecular weight of 491.89 g/mol. Its IUPAC name is (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
PubChem CID25033361
Molecular FormulaC26H29Cl3N2O
Molecular Weight491.89 g/mol
Exact Mass490.13
IUPAC Name(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1
InChIInChI=1S/C26H29Cl3N2O/c27-23-5-3-21(4-6-23)22-11-13-30(14-12-22)18-20-9-15-31(16-10-20)26(32)8-2-19-1-7-24(28)25(29)17-19/h1-8,17,20,22H,9-16,18H2/b8-2+
InChIKeyAKKGFQRBBVGLEB-KRXBUXKQSA-N
XLogP6.78
TPSA23.55 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500491.89
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one (CID 25033361) is (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is O=C(/C=C/c1ccc(Cl)c(Cl)c1)N1CCC(CN2CCC(c3ccc(Cl)cc3)CC2)CC1.
What is the InChIKey of (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
The InChIKey is AKKGFQRBBVGLEB-KRXBUXKQSA-N. The full InChI is InChI=1S/C26H29Cl3N2O/c27-23-5-3-21(4-6-23)22-11-13-30(14-12-22)18-20-9-15-31(16-10-20)26(32)8-2-19-1-7-24(28)25(29)17-19/h1-8,17,20,22H,9-16,18H2/b8-2+.
What are the key properties of (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one?
(E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one has a molecular weight of 491.89 g/mol, XLogP of 6.78, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[[4-(4-chlorophenyl)piperidin-1-yl]methyl]piperidin-1-yl]-3-(3,4-dichlorophenyl)prop-2-en-1-one is sourced from PubChem (CID 25033361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).