(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

C17H22ClN3O3 — CID 9205811

IUPAC(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C17H22ClN3O3/c1-20-5-7-21(8-6-20)19-16(22)4-3-13-11-14(18)17-15(12-13)23-9-2-10-24-17/h3-4,11-12H,2,5-10H2,1H3,(H,19,22)/b4-3+
InChIKeyYSMPJJIUMUZVTB-ONEGZZNKSA-N
MW351.83 g/mol
LogP1.79
Rot. Bonds3

About (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide

(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 9205811) has the molecular formula C17H22ClN3O3 and a molecular weight of 351.83 g/mol. Its IUPAC name is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID9205811
Molecular FormulaC17H22ClN3O3
Molecular Weight351.83 g/mol
Exact Mass351.13
IUPAC Name(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)CC1
InChIInChI=1S/C17H22ClN3O3/c1-20-5-7-21(8-6-20)19-16(22)4-3-13-11-14(18)17-15(12-13)23-9-2-10-24-17/h3-4,11-12H,2,5-10H2,1H3,(H,19,22)/b4-3+
InChIKeyYSMPJJIUMUZVTB-ONEGZZNKSA-N
XLogP1.79
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.83
LogP ≤ 51.79
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

(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-piperidin-1-ylprop-2-enamide
CID 9271994
3-(3,4-dichlorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 3403410
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
1-tert-butyl-3-[[(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoyl]amino]thiourea
CID 9425987
(Z)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[[(3S)-1-methylpyrrolidin-3-yl]methyl]prop-2-enamide
CID 98634365
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[(1S)-1-(4-fluorophenyl)ethyl]prop-2-enamide
CID 9426614
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(3-methylsulfonylphenyl)prop-2-enamide
CID 9072513
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(2-hydroxy-4-methylphenyl)prop-2-enamide
CID 9370345
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(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-cyclopropylprop-2-enamide
CID 9427484

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (CID 9205811) is (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(NC(=O)/C=C/c2cc(Cl)c3c(c2)OCCCO3)CC1.
What is the InChIKey of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is YSMPJJIUMUZVTB-ONEGZZNKSA-N. The full InChI is InChI=1S/C17H22ClN3O3/c1-20-5-7-21(8-6-20)19-16(22)4-3-13-11-14(18)17-15(12-13)23-9-2-10-24-17/h3-4,11-12H,2,5-10H2,1H3,(H,19,22)/b4-3+.
What are the key properties of (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 351.83 g/mol, XLogP of 1.79, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 9205811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).