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

C20H26N4O3 — CID 108838679

IUPAC(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCN1CCC(N(C)C(=O)/C(C#N)=C\NCC2COc3ccccc3O2)CC1
InChIInChI=1S/C20H26N4O3/c1-23-9-7-16(8-10-23)24(2)20(25)15(11-21)12-22-13-17-14-26-18-5-3-4-6-19(18)27-17/h3-6,12,16-17,22H,7-10,13-14H2,1-2H3/b15-12-
InChIKeyCVGMQYVYCDYTFX-QINSGFPZSA-N
MW370.45 g/mol
LogP1.38
Rot. Bonds5

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

(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (PubChem CID 108838679) has the molecular formula C20H26N4O3 and a molecular weight of 370.45 g/mol. Its IUPAC name is (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
PubChem CID108838679
Molecular FormulaC20H26N4O3
Molecular Weight370.45 g/mol
Exact Mass370.20
IUPAC Name(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
SMILESCN1CCC(N(C)C(=O)/C(C#N)=C\NCC2COc3ccccc3O2)CC1
InChIInChI=1S/C20H26N4O3/c1-23-9-7-16(8-10-23)24(2)20(25)15(11-21)12-22-13-17-14-26-18-5-3-4-6-19(18)27-17/h3-6,12,16-17,22H,7-10,13-14H2,1-2H3/b15-12-
InChIKeyCVGMQYVYCDYTFX-QINSGFPZSA-N
XLogP1.38
TPSA77.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.45
LogP ≤ 51.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-methyl-3-[2-(2-methylphenyl)ethylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838717
1-[(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enoyl]piperidine-4-carboxylic acid
CID 108832362
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838449
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-N-methyl-3-[(3-methylphenyl)methylamino]-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838711
(Z)-N-butyl-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108833844
(Z)-2-(4-benzylpiperazine-1-carbonyl)-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enenitrile
CID 108861691
(Z)-N-(2-chlorophenyl)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)prop-2-enamide
CID 108824550
(Z)-2-cyano-3-[2-(4-fluorophenyl)ethylamino]-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide
CID 108838657
(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

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide (CID 108838679) is (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is CN1CCC(N(C)C(=O)/C(C#N)=C\NCC2COc3ccccc3O2)CC1.
What is the InChIKey of (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
The InChIKey is CVGMQYVYCDYTFX-QINSGFPZSA-N. The full InChI is InChI=1S/C20H26N4O3/c1-23-9-7-16(8-10-23)24(2)20(25)15(11-21)12-22-13-17-14-26-18-5-3-4-6-19(18)27-17/h3-6,12,16-17,22H,7-10,13-14H2,1-2H3/b15-12-.
What are the key properties of (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide?
(Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide has a molecular weight of 370.45 g/mol, XLogP of 1.38, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-(2,3-dihydro-1,4-benzodioxin-3-ylmethylamino)-N-methyl-N-(1-methylpiperidin-4-yl)prop-2-enamide is sourced from PubChem (CID 108838679), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).