(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

C25H36N4O2 — CID 86958240

IUPAC(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCN1CCCC(N2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)C1
InChIInChI=1S/C25H36N4O2/c1-26-13-5-8-23(20-26)27-16-18-29(19-17-27)25(31)22-11-14-28(15-12-22)24(30)10-9-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-20H2,1H3/b10-9+
InChIKeyQWBONJVDMBJQRD-MDZDMXLPSA-N
MW424.59 g/mol
LogP2.18
Rot. Bonds4

About (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one

(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 86958240) has the molecular formula C25H36N4O2 and a molecular weight of 424.59 g/mol. Its IUPAC name is (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID86958240
Molecular FormulaC25H36N4O2
Molecular Weight424.59 g/mol
Exact Mass424.28
IUPAC Name(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESCN1CCCC(N2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)C1
InChIInChI=1S/C25H36N4O2/c1-26-13-5-8-23(20-26)27-16-18-29(19-17-27)25(31)22-11-14-28(15-12-22)24(30)10-9-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-20H2,1H3/b10-9+
InChIKeyQWBONJVDMBJQRD-MDZDMXLPSA-N
XLogP2.18
TPSA47.10 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.59
LogP ≤ 52.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one with MolForge

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Related Compounds

(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-1-[4-[3-(morpholine-4-carbonyl)piperidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 43064167
(E)-1-[4-(1,1-dioxothiolan-3-yl)piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 134033946
1-[4-[4-(2,3-dimethylphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 84940723
(E)-1-[4-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinoline-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 17426182
1-[4-[2-(2-methylphenyl)pyrrolidine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 55889163
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
(E)-1-[4-[4-(2-ethoxyphenyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 35071943
(E)-1-[(1S,6S)-9-methyl-3,9-diazabicyclo[4.2.1]nonan-3-yl]-3-phenylprop-2-en-1-one
CID 129424094
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 86913295
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 86958240) is (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is CN1CCCC(N2CCN(C(=O)C3CCN(C(=O)/C=C/c4ccccc4)CC3)CC2)C1.
What is the InChIKey of (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is QWBONJVDMBJQRD-MDZDMXLPSA-N. The full InChI is InChI=1S/C25H36N4O2/c1-26-13-5-8-23(20-26)27-16-18-29(19-17-27)25(31)22-11-14-28(15-12-22)24(30)10-9-21-6-3-2-4-7-21/h2-4,6-7,9-10,22-23H,5,8,11-20H2,1H3/b10-9+.
What are the key properties of (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 424.59 g/mol, XLogP of 2.18, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(1-methylpiperidin-3-yl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 86958240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).