(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide

C24H28N2O3 — CID 99997190

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C24H28N2O3/c1-17-4-3-13-26(15-17)21-9-7-20(8-10-21)18(2)25-24(27)12-6-19-5-11-22-23(14-19)29-16-28-22/h5-12,14,17-18H,3-4,13,15-16H2,1-2H3,(H,25,27)/b12-6+/t17-,18-/m1/s1
InChIKeyJRAKZVQEXSSXMO-PFKFJBCPSA-N
MW392.50 g/mol
LogP4.54
Rot. Bonds5

About (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide

(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide (PubChem CID 99997190) has the molecular formula C24H28N2O3 and a molecular weight of 392.50 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
PubChem CID99997190
Molecular FormulaC24H28N2O3
Molecular Weight392.50 g/mol
Exact Mass392.21
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
SMILESC[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)C1
InChIInChI=1S/C24H28N2O3/c1-17-4-3-13-26(15-17)21-9-7-20(8-10-21)18(2)25-24(27)12-6-19-5-11-22-23(14-19)29-16-28-22/h5-12,14,17-18H,3-4,13,15-16H2,1-2H3,(H,25,27)/b12-6+/t17-,18-/m1/s1
InChIKeyJRAKZVQEXSSXMO-PFKFJBCPSA-N
XLogP4.54
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.50
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(4-methylphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042583
(E)-3-(4-methylphenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132654537
(E)-3-(4-chlorophenyl)-N-[1-[4-(3-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 132657685
(E)-3-(4-tert-butylphenyl)-N-[(1R)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042497
3-(1,3-benzodioxol-5-yl)-N-[1-(3,5-dimethylphenyl)ethyl]prop-2-enamide
CID 72688716
(E)-3-(2-methoxyphenyl)-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide
CID 125042562
2-methyl-N-[(1S)-1-[4-[(3S)-3-methylpiperidin-1-yl]phenyl]ethyl]propanamide
CID 98771920
(E)-3-(1,3-benzodioxol-5-yl)-N-[1-(3,4-difluorophenyl)ethyl]prop-2-enamide
CID 43010635
(E)-3-(4-tert-butylphenyl)-N-[(1S)-1-[4-(4-methylpiperidin-1-yl)phenyl]ethyl]prop-2-enamide
CID 99998222
(E)-3-(1,3-benzodioxol-5-yl)-N-but-3-yn-2-ylprop-2-enamide
CID 114389707
4-[(E)-3-[1-(1,3-benzodioxol-5-yl)ethylamino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134040641
3-(1,3-benzodioxol-5-yl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023666

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide (CID 99997190) is (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide is C[C@@H]1CCCN(c2ccc([C@@H](C)NC(=O)/C=C/c3ccc4c(c3)OCO4)cc2)C1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
The InChIKey is JRAKZVQEXSSXMO-PFKFJBCPSA-N. The full InChI is InChI=1S/C24H28N2O3/c1-17-4-3-13-26(15-17)21-9-7-20(8-10-21)18(2)25-24(27)12-6-19-5-11-22-23(14-19)29-16-28-22/h5-12,14,17-18H,3-4,13,15-16H2,1-2H3,(H,25,27)/b12-6+/t17-,18-/m1/s1.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide?
(E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide has a molecular weight of 392.50 g/mol, XLogP of 4.54, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-N-[(1R)-1-[4-[(3R)-3-methylpiperidin-1-yl]phenyl]ethyl]prop-2-enamide is sourced from PubChem (CID 99997190), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).