N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

C25H28N2O4 — CID 31985666

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H28N2O4/c1-26(17-21-18-30-22-9-5-6-10-23(22)31-21)25(29)20-13-15-27(16-14-20)24(28)12-11-19-7-3-2-4-8-19/h2-12,20-21H,13-18H2,1H3/b12-11+/t21-/m0/s1
InChIKeyKAULWXNBGBPHFG-VIOKTNGOSA-N
MW420.51 g/mol
LogP3.24
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (PubChem CID 31985666) has the molecular formula C25H28N2O4 and a molecular weight of 420.51 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
PubChem CID31985666
Molecular FormulaC25H28N2O4
Molecular Weight420.51 g/mol
Exact Mass420.20
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
SMILESCN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1
InChIInChI=1S/C25H28N2O4/c1-26(17-21-18-30-22-9-5-6-10-23(22)31-21)25(29)20-13-15-27(16-14-20)24(28)12-11-19-7-3-2-4-8-19/h2-12,20-21H,13-18H2,1H3/b12-11+/t21-/m0/s1
InChIKeyKAULWXNBGBPHFG-VIOKTNGOSA-N
XLogP3.24
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.51
LogP ≤ 53.24
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

N-methyl-N-(2-methylpropyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 134058612
N-benzyl-N-methyl-1-[1-[(E)-3-phenylprop-2-enoyl]piperidin-4-yl]piperidine-4-carboxamide
CID 42693660
N-[(4-methoxyphenyl)methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 24641378
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazin-1-yl]acetamide
CID 8621539
N-methyl-N-[[4-(methylcarbamoyl)phenyl]methyl]-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 8967044
N,N-bis(cyanomethyl)-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide
CID 47090845
N-benzyl-1-[(E)-3-phenylprop-2-enoyl]-N-propan-2-ylpiperidine-4-carboxamide
CID 51323600
(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-6-oxopiperidine-3-carboxamide
CID 94152365
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-2-[4-[(E)-3-phenylprop-2-enyl]piperazine-1,4-diium-1-yl]acetamide
CID 8621538
(3R)-N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-1-(furan-2-carbonyl)-N-methylpiperidine-3-carboxamide
CID 31985390
1-(3-phenylprop-2-enoyl)piperidine-4-carboxamide
CID 846355
9-amino-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-N-methylbicyclo[3.3.1]nonane-3-carboxamide;hydrochloride
CID 120983489

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide (CID 31985666) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is CN(C[C@H]1COc2ccccc2O1)C(=O)C1CCN(C(=O)/C=C/c2ccccc2)CC1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
The InChIKey is KAULWXNBGBPHFG-VIOKTNGOSA-N. The full InChI is InChI=1S/C25H28N2O4/c1-26(17-21-18-30-22-9-5-6-10-23(22)31-21)25(29)20-13-15-27(16-14-20)24(28)12-11-19-7-3-2-4-8-19/h2-12,20-21H,13-18H2,1H3/b12-11+/t21-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide has a molecular weight of 420.51 g/mol, XLogP of 3.24, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-methyl-1-[(E)-3-phenylprop-2-enoyl]piperidine-4-carboxamide is sourced from PubChem (CID 31985666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).