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

C17H21N3O3 — CID 108833844

IUPAC(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NCC1COc2ccccc2O1
InChIInChI=1S/C17H21N3O3/c1-2-3-8-20-17(21)13(9-18)10-19-11-14-12-22-15-6-4-5-7-16(15)23-14/h4-7,10,14,19H,2-3,8,11-12H2,1H3,(H,20,21)/b13-10-
InChIKeyFSAIWWHFOUARSE-RAXLEYEMSA-N
MW315.37 g/mol
LogP1.74
Rot. Bonds7

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

(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide (PubChem CID 108833844) has the molecular formula C17H21N3O3 and a molecular weight of 315.37 g/mol. Its IUPAC name is (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide.

Molecular Properties

Compound Name(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
PubChem CID108833844
Molecular FormulaC17H21N3O3
Molecular Weight315.37 g/mol
Exact Mass315.16
IUPAC Name(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
SMILESCCCCNC(=O)/C(C#N)=C\NCC1COc2ccccc2O1
InChIInChI=1S/C17H21N3O3/c1-2-3-8-20-17(21)13(9-18)10-19-11-14-12-22-15-6-4-5-7-16(15)23-14/h4-7,10,14,19H,2-3,8,11-12H2,1H3,(H,20,21)/b13-10-
InChIKeyFSAIWWHFOUARSE-RAXLEYEMSA-N
XLogP1.74
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.37
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108824550
(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
ethyl 1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylate
CID 108831251
(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-(3-chloro-4-methoxyphenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108826042
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)-N-butyl-3-(butylamino)-2-cyanoprop-2-enamide
CID 108833598
(Z)-2-cyano-3-(pentylamino)-N-(2-phenylethyl)prop-2-enamide
CID 108835187
N-[2-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]ethyl]-N'-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]oxamide
CID 7241999
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544

Frequently Asked Questions

What is the IUPAC name of (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The IUPAC name of (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide (CID 108833844) is (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide.
What is the SMILES notation for (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The canonical SMILES for (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide is CCCCNC(=O)/C(C#N)=C\NCC1COc2ccccc2O1.
What is the InChIKey of (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
The InChIKey is FSAIWWHFOUARSE-RAXLEYEMSA-N. The full InChI is InChI=1S/C17H21N3O3/c1-2-3-8-20-17(21)13(9-18)10-19-11-14-12-22-15-6-4-5-7-16(15)23-14/h4-7,10,14,19H,2-3,8,11-12H2,1H3,(H,20,21)/b13-10-.
What are the key properties of (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide?
(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide has a molecular weight of 315.37 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide is sourced from PubChem (CID 108833844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).