N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

C26H27N3O2 — CID 31265904

IUPACN-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H27N3O2/c1-20(30)27-24-12-9-21(10-13-24)11-14-26(31)29-17-15-28(16-18-29)19-23-7-4-6-22-5-2-3-8-25(22)23/h2-14H,15-19H2,1H3,(H,27,30)/b14-11+
InChIKeyMCEAIBNCHDMLPS-SDNWHVSQSA-N
MW413.52 g/mol
LogP4.16
Rot. Bonds5

About N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide

N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (PubChem CID 31265904) has the molecular formula C26H27N3O2 and a molecular weight of 413.52 g/mol. Its IUPAC name is N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
PubChem CID31265904
Molecular FormulaC26H27N3O2
Molecular Weight413.52 g/mol
Exact Mass413.21
IUPAC NameN-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(/C=C/C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1
InChIInChI=1S/C26H27N3O2/c1-20(30)27-24-12-9-21(10-13-24)11-14-26(31)29-17-15-28(16-18-29)19-23-7-4-6-22-5-2-3-8-25(22)23/h2-14H,15-19H2,1H3,(H,27,30)/b14-11+
InChIKeyMCEAIBNCHDMLPS-SDNWHVSQSA-N
XLogP4.16
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.52
LogP ≤ 54.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-thiophen-2-ylprop-2-en-1-one
CID 9397945
N-[4-[(E)-3-oxo-3-pyrrolidin-1-ylprop-1-enyl]phenyl]acetamide
CID 39878522
1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]butan-1-one
CID 60601295
(E)-3-(4-methylphenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8642391
N-[4-[(E)-3-oxo-3-piperidin-1-ylprop-1-enyl]phenyl]acetamide
CID 36866079
(E)-3-(4-methyl-3-pyridinyl)-1-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]prop-2-en-1-one
CID 167914731
N-[4-[(E)-3-oxo-3-[4-(2-oxo-2-pyrrolidin-1-ylethyl)-1,4-diazepan-1-yl]prop-1-enyl]phenyl]acetamide
CID 78863171
4-[(E)-3-(4-acetamidophenyl)prop-2-enoyl]-N-(3-methylphenyl)piperazine-1-carboxamide
CID 56509036
N-[4-[(E)-3-(4-methyl-1,4-diazepan-1-yl)-3-oxoprop-1-enyl]phenyl]acetamide
CID 78839205
1-[4-[4-(naphthalen-1-ylmethyl)piperazine-1-carbonyl]piperidin-1-yl]ethanone
CID 9397930
(E)-3-(3-fluorophenyl)-1-[4-[(2-methylphenyl)methyl]piperazin-1-yl]prop-2-en-1-one
CID 8623792
(E)-1-[4-[(2-bromophenyl)methyl]piperazin-1-yl]-3-(4-propan-2-ylphenyl)prop-2-en-1-one
CID 19331834

Frequently Asked Questions

What is the IUPAC name of N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The IUPAC name of N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide (CID 31265904) is N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The canonical SMILES for N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is CC(=O)Nc1ccc(/C=C/C(=O)N2CCN(Cc3cccc4ccccc34)CC2)cc1.
What is the InChIKey of N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
The InChIKey is MCEAIBNCHDMLPS-SDNWHVSQSA-N. The full InChI is InChI=1S/C26H27N3O2/c1-20(30)27-24-12-9-21(10-13-24)11-14-26(31)29-17-15-28(16-18-29)19-23-7-4-6-22-5-2-3-8-25(22)23/h2-14H,15-19H2,1H3,(H,27,30)/b14-11+.
What are the key properties of N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide?
N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide has a molecular weight of 413.52 g/mol, XLogP of 4.16, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(E)-3-[4-(naphthalen-1-ylmethyl)piperazin-1-yl]-3-oxoprop-1-enyl]phenyl]acetamide is sourced from PubChem (CID 31265904), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).