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

C22H24ClNO3 — CID 9171719

IUPAC(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C22H24ClNO3/c1-2-3-12-24(18-8-5-4-6-9-18)21(25)11-10-17-15-19(23)22-20(16-17)26-13-7-14-27-22/h4-6,8-11,15-16H,2-3,7,12-14H2,1H3/b11-10+
InChIKeyLOQJDNLOIYJJLS-ZHACJKMWSA-N
MW385.89 g/mol
LogP5.35
Rot. Bonds6

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

(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide (PubChem CID 9171719) has the molecular formula C22H24ClNO3 and a molecular weight of 385.89 g/mol. Its IUPAC name is (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide
PubChem CID9171719
Molecular FormulaC22H24ClNO3
Molecular Weight385.89 g/mol
Exact Mass385.14
IUPAC Name(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide
SMILESCCCCN(C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)c1ccccc1
InChIInChI=1S/C22H24ClNO3/c1-2-3-12-24(18-8-5-4-6-9-18)21(25)11-10-17-15-19(23)22-20(16-17)26-13-7-14-27-22/h4-6,8-11,15-16H,2-3,7,12-14H2,1H3/b11-10+
InChIKeyLOQJDNLOIYJJLS-ZHACJKMWSA-N
XLogP5.35
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500385.89
LogP ≤ 55.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide with MolForge

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Launch Full Analysis

Related Compounds

phenyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 9192009
3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N,N-dipropylprop-2-enamide
CID 76885865
(E)-N-butyl-3-(2-chlorophenyl)-N-phenylprop-2-enamide
CID 17256732
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoic acid
CID 6235455
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-[[5-(furan-2-yl)-1,3,4-oxadiazol-2-yl]methyl]-N-propylprop-2-enamide
CID 32569451
(5-methyl-2-phenyl-1,3-oxazol-4-yl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16589390
(E)-N-benzyl-3-(7-chloro-1,3-benzodioxol-5-yl)-N-ethylprop-2-enamide
CID 43020568
(4-methoxyphenyl)methyl (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 16579003
(E)-1-(4-benzylpiperazin-1-yl)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-en-1-one
CID 9402331
1-(azepan-1-yl)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-en-1-one
CID 68518370
[2-(carbamoylamino)-2-oxoethyl] (E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)prop-2-enoate
CID 27777186
(E)-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
CID 9205811

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide?
The IUPAC name of (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide (CID 9171719) is (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide.
What is the SMILES notation for (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide?
The canonical SMILES for (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide is CCCCN(C(=O)/C=C/c1cc(Cl)c2c(c1)OCCCO2)c1ccccc1.
What is the InChIKey of (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide?
The InChIKey is LOQJDNLOIYJJLS-ZHACJKMWSA-N. The full InChI is InChI=1S/C22H24ClNO3/c1-2-3-12-24(18-8-5-4-6-9-18)21(25)11-10-17-15-19(23)22-20(16-17)26-13-7-14-27-22/h4-6,8-11,15-16H,2-3,7,12-14H2,1H3/b11-10+.
What are the key properties of (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide?
(E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide has a molecular weight of 385.89 g/mol, XLogP of 5.35, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-3-(6-chloro-3,4-dihydro-2H-1,5-benzodioxepin-8-yl)-N-phenylprop-2-enamide is sourced from PubChem (CID 9171719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).