N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

C23H23ClN2O4 — CID 55591484

IUPACN-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-14(16-5-7-18(8-6-16)26-23(28)17-3-4-17)25-21(27)9-2-15-12-19(24)22-20(13-15)29-10-11-30-22/h2,5-9,12-14,17H,3-4,10-11H2,1H3,(H,25,27)(H,26,28)/b9-2+
InChIKeyGUWBQDQPJVDGQX-XNWCZRBMSA-N
MW426.90 g/mol
LogP4.35
Rot. Bonds6

About N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide

N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 55591484) has the molecular formula C23H23ClN2O4 and a molecular weight of 426.90 g/mol. Its IUPAC name is N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID55591484
Molecular FormulaC23H23ClN2O4
Molecular Weight426.90 g/mol
Exact Mass426.13
IUPAC NameN-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C23H23ClN2O4/c1-14(16-5-7-18(8-6-16)26-23(28)17-3-4-17)25-21(27)9-2-15-12-19(24)22-20(13-15)29-10-11-30-22/h2,5-9,12-14,17H,3-4,10-11H2,1H3,(H,25,27)(H,26,28)/b9-2+
InChIKeyGUWBQDQPJVDGQX-XNWCZRBMSA-N
XLogP4.35
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.90
LogP ≤ 54.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591627
(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-(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-(2,3-dihydro-1,4-benzodioxin-6-yl)prop-2-enamide
CID 9398453
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[(1S)-2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 8937857
N-[4-[1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46402332
N-[4-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595068
(E)-3-(5-methoxy-2,3-dihydro-1,4-benzodioxin-7-yl)-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 16559516
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N',N'-dimethylprop-2-enehydrazide
CID 9180339
(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-piperidin-1-ylprop-2-enamide
CID 9271994
(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)-N-[2-(dimethylamino)-2-phenylethyl]prop-2-enamide
CID 55363153

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 55591484) is N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is CC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCCO2)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is GUWBQDQPJVDGQX-XNWCZRBMSA-N. The full InChI is InChI=1S/C23H23ClN2O4/c1-14(16-5-7-18(8-6-16)26-23(28)17-3-4-17)25-21(27)9-2-15-12-19(24)22-20(13-15)29-10-11-30-22/h2,5-9,12-14,17H,3-4,10-11H2,1H3,(H,25,27)(H,26,28)/b9-2+.
What are the key properties of N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 426.90 g/mol, XLogP of 4.35, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[1-[[(E)-3-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55591484), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).