(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

C21H25N3O3 — CID 52511073

IUPAC(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C21H25N3O3/c1-13-17(14(2)24(3)23-13)7-9-20(25)22-21(15-4-5-15)16-6-8-18-19(12-16)27-11-10-26-18/h6-9,12,15,21H,4-5,10-11H2,1-3H3,(H,22,25)/b9-7+/t21-/m1/s1
InChIKeyYXLZSPMZGJOHBF-WFNSPDMASA-N
MW367.45 g/mol
LogP3.09
Rot. Bonds5

About (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide

(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (PubChem CID 52511073) has the molecular formula C21H25N3O3 and a molecular weight of 367.45 g/mol. Its IUPAC name is (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
PubChem CID52511073
Molecular FormulaC21H25N3O3
Molecular Weight367.45 g/mol
Exact Mass367.19
IUPAC Name(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
SMILESCc1nn(C)c(C)c1/C=C/C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1
InChIInChI=1S/C21H25N3O3/c1-13-17(14(2)24(3)23-13)7-9-20(25)22-21(15-4-5-15)16-6-8-18-19(12-16)27-11-10-26-18/h6-9,12,15,21H,4-5,10-11H2,1-3H3,(H,22,25)/b9-7+/t21-/m1/s1
InChIKeyYXLZSPMZGJOHBF-WFNSPDMASA-N
XLogP3.09
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 53.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2,5-dimethylpyrazole-3-carboxamide
CID 94819757
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-[4-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]prop-2-enamide
CID 55921963
3-tert-butyl-N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrazole-4-carboxamide
CID 136544379
(2S)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-methylbutanamide
CID 94798479
cis-(1S,2R)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-2-(1-methylpyrazol-4-yl)cyclopropane-1-carboxamide
CID 95238057
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-2-oxo-2-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 134015996
4-cyano-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-1-methylpyrrole-2-carboxamide
CID 96567639
N-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-4-propan-2-ylbenzamide
CID 55919900
(E)-N-(4-propan-2-ylphenyl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 26288862
N-(1,3-dihydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 77064785
1-benzhydryl-3-[cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]urea
CID 60542651
(E)-N-(1-hydroxypropan-2-yl)-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide
CID 43419193

Frequently Asked Questions

What is the IUPAC name of (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The IUPAC name of (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide (CID 52511073) is (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is Cc1nn(C)c(C)c1/C=C/C(=O)N[C@@H](c1ccc2c(c1)OCCO2)C1CC1.
What is the InChIKey of (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
The InChIKey is YXLZSPMZGJOHBF-WFNSPDMASA-N. The full InChI is InChI=1S/C21H25N3O3/c1-13-17(14(2)24(3)23-13)7-9-20(25)22-21(15-4-5-15)16-6-8-18-19(12-16)27-11-10-26-18/h6-9,12,15,21H,4-5,10-11H2,1-3H3,(H,22,25)/b9-7+/t21-/m1/s1.
What are the key properties of (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide?
(E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide has a molecular weight of 367.45 g/mol, XLogP of 3.09, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[(R)-cyclopropyl(2,3-dihydro-1,4-benzodioxin-6-yl)methyl]-3-(1,3,5-trimethylpyrazol-4-yl)prop-2-enamide is sourced from PubChem (CID 52511073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).