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

C24H29N3O3 — CID 86913295

IUPAC(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccco3)CC2)CC1
InChIInChI=1S/C24H29N3O3/c28-23(9-8-20-5-2-1-3-6-20)26-12-10-21(11-13-26)24(29)27-16-14-25(15-17-27)19-22-7-4-18-30-22/h1-9,18,21H,10-17,19H2/b9-8+
InChIKeyRMPBTIBEUWPDTP-CMDGGOBGSA-N
MW407.51 g/mol
LogP2.88
Rot. Bonds5

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

(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (PubChem CID 86913295) has the molecular formula C24H29N3O3 and a molecular weight of 407.51 g/mol. Its IUPAC name is (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
PubChem CID86913295
Molecular FormulaC24H29N3O3
Molecular Weight407.51 g/mol
Exact Mass407.22
IUPAC Name(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
SMILESO=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccco3)CC2)CC1
InChIInChI=1S/C24H29N3O3/c28-23(9-8-20-5-2-1-3-6-20)26-12-10-21(11-13-26)24(29)27-16-14-25(15-17-27)19-22-7-4-18-30-22/h1-9,18,21H,10-17,19H2/b9-8+
InChIKeyRMPBTIBEUWPDTP-CMDGGOBGSA-N
XLogP2.88
TPSA57.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.51
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2-chlorophenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 19572378
(E)-4-[4-(furan-2-ylmethyl)piperazin-1-yl]-4-oxobut-2-enoic acid
CID 54874934
(E)-1-[4-(4-methylpiperidine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 26773682
(E)-1-[4-[4-[(2-chloro-4-fluorophenyl)methyl]piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 34820503
N-[1-(furan-2-yl)propan-2-yl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 55614736
(E)-1-[4-[4-[(4-methoxyphenyl)methyl]-1,4-diazepane-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 46524510
(E)-1-[4-(4-cyclopentylpiperazine-1-carbonyl)piperidin-1-yl]-3-phenylprop-2-en-1-one
CID 134020859
[4-(furan-2-ylmethyl)piperazin-1-yl]-[1-(oxan-4-yl)piperidin-4-yl]methanone
CID 74248102
(E)-1-(4-benzylpiperazin-1-yl)-3-phenylprop-2-en-1-one
CID 717624
N-(furan-2-ylmethyl)-1-[(E)-3-phenylprop-2-enoyl]-N-(thiophen-2-ylmethyl)piperidine-4-carboxamide
CID 43009560
(E)-1-[4-[(2S)-2-(furan-2-yl)-2-hydroxyethyl]piperazin-1-yl]-3-phenylprop-2-en-1-one
CID 97038867
(E)-3-(3-fluoro-4-methoxyphenyl)-1-[4-(furan-2-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 46547105

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The IUPAC name of (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one (CID 86913295) is (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The canonical SMILES for (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is O=C(/C=C/c1ccccc1)N1CCC(C(=O)N2CCN(Cc3ccco3)CC2)CC1.
What is the InChIKey of (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
The InChIKey is RMPBTIBEUWPDTP-CMDGGOBGSA-N. The full InChI is InChI=1S/C24H29N3O3/c28-23(9-8-20-5-2-1-3-6-20)26-12-10-21(11-13-26)24(29)27-16-14-25(15-17-27)19-22-7-4-18-30-22/h1-9,18,21H,10-17,19H2/b9-8+.
What are the key properties of (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one?
(E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one has a molecular weight of 407.51 g/mol, XLogP of 2.88, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-[4-(furan-2-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 86913295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).