(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide

C19H16ClN3O3 — CID 108824550

IUPAC(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1COc2ccccc2O1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H16ClN3O3/c20-15-5-1-2-6-16(15)23-19(24)13(9-21)10-22-11-14-12-25-17-7-3-4-8-18(17)26-14/h1-8,10,14,22H,11-12H2,(H,23,24)/b13-10-
InChIKeyVYVXRXDNMGSEKH-RAXLEYEMSA-N
MW369.81 g/mol
LogP3.12
Rot. Bonds5

About (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide

(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide (PubChem CID 108824550) has the molecular formula C19H16ClN3O3 and a molecular weight of 369.81 g/mol. Its IUPAC name is (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
PubChem CID108824550
Molecular FormulaC19H16ClN3O3
Molecular Weight369.81 g/mol
Exact Mass369.09
IUPAC Name(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
SMILESN#C/C(=C/NCC1COc2ccccc2O1)C(=O)Nc1ccccc1Cl
InChIInChI=1S/C19H16ClN3O3/c20-15-5-1-2-6-16(15)23-19(24)13(9-21)10-22-11-14-12-25-17-7-3-4-8-18(17)26-14/h1-8,10,14,22H,11-12H2,(H,23,24)/b13-10-
InChIKeyVYVXRXDNMGSEKH-RAXLEYEMSA-N
XLogP3.12
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.81
LogP ≤ 53.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide with MolForge

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Related Compounds

(Z)-2-cyano-N-(2,3-dichlorophenyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108825296
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-(2-nitrophenyl)prop-2-enamide
CID 108816721
(Z)-N-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108826042
(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108833844
1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832362
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
CID 108861691
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838679
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,2-dimethoxyethylamino)prop-2-enamide
CID 108824490
ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
(Z)-3-(2-acetamidoethylamino)-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824512
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(2-chlorophenyl)-2-cyanoprop-2-enamide
CID 108824388
(Z)-N-(2-chlorophenyl)-2-cyano-3-(cyclohexylamino)prop-2-enamide
CID 108824294

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide (CID 108824550) is (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide is N#C/C(=C/NCC1COc2ccccc2O1)C(=O)Nc1ccccc1Cl.
What is the InChIKey of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The InChIKey is VYVXRXDNMGSEKH-RAXLEYEMSA-N. The full InChI is InChI=1S/C19H16ClN3O3/c20-15-5-1-2-6-16(15)23-19(24)13(9-21)10-22-11-14-12-25-17-7-3-4-8-18(17)26-14/h1-8,10,14,22H,11-12H2,(H,23,24)/b13-10-.
What are the key properties of (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide has a molecular weight of 369.81 g/mol, XLogP of 3.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108824550), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).