(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide

C17H21ClN2O3 — CID 98634365

IUPAC(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCN1CC[C@@H](CNC(=O)/C=C\c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C17H21ClN2O3/c1-20-5-4-13(11-20)10-19-16(21)3-2-12-8-14(18)17-15(9-12)22-6-7-23-17/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,19,21)/b3-2-/t13-/m0/s1
InChIKeyNMAFXIRBOCGGHI-ZRMMWKCHSA-N
MW336.82 g/mol
LogP2.19
Rot. Bonds4

About (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide

(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide (PubChem CID 98634365) has the molecular formula C17H21ClN2O3 and a molecular weight of 336.82 g/mol. Its IUPAC name is (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
PubChem CID98634365
Molecular FormulaC17H21ClN2O3
Molecular Weight336.82 g/mol
Exact Mass336.12
IUPAC Name(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
SMILESCN1CC[C@@H](CNC(=O)/C=C\c2cc(Cl)c3c(c2)OCCO3)C1
InChIInChI=1S/C17H21ClN2O3/c1-20-5-4-13(11-20)10-19-16(21)3-2-12-8-14(18)17-15(9-12)22-6-7-23-17/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,19,21)/b3-2-/t13-/m0/s1
InChIKeyNMAFXIRBOCGGHI-ZRMMWKCHSA-N
XLogP2.19
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.82
LogP ≤ 52.19
H-Bond Donors ≤ 51
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-hydroxyethyl)prop-2-enamide
CID 78794635
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(ethylamino)-2-oxoethyl]prop-2-enamide
CID 9224860
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-oxo-2-(propylamino)ethyl]prop-2-enamide
CID 9163363
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-cyclopropylprop-2-enamide
CID 9427484
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(2-methyl-2-morpholin-4-ylpropyl)prop-2-enamide
CID 51181007
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-1-[(3R,5S)-3,5-dimethylpiperidin-1-yl]prop-2-en-1-one
CID 39754743
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[1-(2,2-difluoroethyl)piperidin-4-yl]prop-2-enamide
CID 49074153
(E)-N-[(4-bromothiophen-2-yl)methyl]-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enamide
CID 98835677
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide?
The IUPAC name of (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide (CID 98634365) is (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide is CN1CC[C@@H](CNC(=O)/C=C\c2cc(Cl)c3c(c2)OCCO3)C1.
What is the InChIKey of (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide?
The InChIKey is NMAFXIRBOCGGHI-ZRMMWKCHSA-N. The full InChI is InChI=1S/C17H21ClN2O3/c1-20-5-4-13(11-20)10-19-16(21)3-2-12-8-14(18)17-15(9-12)22-6-7-23-17/h2-3,8-9,13H,4-7,10-11H2,1H3,(H,19,21)/b3-2-/t13-/m0/s1.
What are the key properties of (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide?
(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide has a molecular weight of 336.82 g/mol, XLogP of 2.19, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 98634365), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).