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

C22H21ClN2O4 — CID 55591627

IUPACN-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-13(15-5-7-17(8-6-15)25-22(27)16-3-4-16)24-20(26)9-2-14-10-18(23)21-19(11-14)28-12-29-21/h2,5-11,13,16H,3-4,12H2,1H3,(H,24,26)(H,25,27)/b9-2+
InChIKeyTVJILKWBEISEMT-XNWCZRBMSA-N
MW412.87 g/mol
LogP4.31
Rot. Bonds6

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

N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (PubChem CID 55591627) has the molecular formula C22H21ClN2O4 and a molecular weight of 412.87 g/mol. Its IUPAC name is N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.

Molecular Properties

Compound NameN-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
PubChem CID55591627
Molecular FormulaC22H21ClN2O4
Molecular Weight412.87 g/mol
Exact Mass412.12
IUPAC NameN-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
SMILESCC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1ccc(NC(=O)C2CC2)cc1
InChIInChI=1S/C22H21ClN2O4/c1-13(15-5-7-17(8-6-15)25-22(27)16-3-4-16)24-20(26)9-2-14-10-18(23)21-19(11-14)28-12-29-21/h2,5-11,13,16H,3-4,12H2,1H3,(H,24,26)(H,25,27)/b9-2+
InChIKeyTVJILKWBEISEMT-XNWCZRBMSA-N
XLogP4.31
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.87
LogP ≤ 54.31
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-(5-chloro-2,3-dihydro-1,4-benzodioxin-7-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 55591484
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-propan-2-ylprop-2-enamide
CID 46817109
(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)-N-[(1S)-1-(1-benzofuran-2-yl)ethyl]-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enamide
CID 9368536
S-[4-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]phenyl] N,N-dimethylcarbamothioate
CID 56533250
N-[4-[1-[[(E)-3-(3-fluoro-4-methoxyphenyl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46402332
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[2-(dimethylamino)-1-phenylethyl]prop-2-enamide
CID 24504338
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-(3,4-difluorophenyl)prop-2-enamide
CID 30453755
N-[4-[1-[[(E)-3-naphthalen-1-ylprop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide
CID 46595068
[(2R)-1-(4-chloroanilino)-1-oxopropan-2-yl] (E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoate
CID 8673910
(E)-3-(7-chloro-1,3-benzodioxol-5-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]prop-2-enamide
CID 51247951
(3R)-N'-[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]-1,1-dioxothiolane-3-carbohydrazide
CID 9083425

Frequently Asked Questions

What is the IUPAC name of N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The IUPAC name of N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide (CID 55591627) is N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide.
What is the SMILES notation for N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The canonical SMILES for N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is CC(NC(=O)/C=C/c1cc(Cl)c2c(c1)OCO2)c1ccc(NC(=O)C2CC2)cc1.
What is the InChIKey of N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
The InChIKey is TVJILKWBEISEMT-XNWCZRBMSA-N. The full InChI is InChI=1S/C22H21ClN2O4/c1-13(15-5-7-17(8-6-15)25-22(27)16-3-4-16)24-20(26)9-2-14-10-18(23)21-19(11-14)28-12-29-21/h2,5-11,13,16H,3-4,12H2,1H3,(H,24,26)(H,25,27)/b9-2+.
What are the key properties of N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide?
N-[4-[1-[[(E)-3-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide has a molecular weight of 412.87 g/mol, XLogP of 4.31, 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-(7-chloro-1,3-benzodioxol-5-yl)prop-2-enoyl]amino]ethyl]phenyl]cyclopropanecarboxamide is sourced from PubChem (CID 55591627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).