(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide

C20H18ClN3O3 — CID 108841696

IUPAC(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Cl)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O3/c21-17-3-1-2-14(8-17)6-7-23-12-16(10-22)20(25)24-11-15-4-5-18-19(9-15)27-13-26-18/h1-5,8-9,12,23H,6-7,11,13H2,(H,24,25)/b16-12-
InChIKeyAGOXARUKZUNSID-VBKFSLOCSA-N
MW383.84 g/mol
LogP2.92
Rot. Bonds7

About (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide

(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide (PubChem CID 108841696) has the molecular formula C20H18ClN3O3 and a molecular weight of 383.84 g/mol. Its IUPAC name is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide.

Molecular Properties

Compound Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
PubChem CID108841696
Molecular FormulaC20H18ClN3O3
Molecular Weight383.84 g/mol
Exact Mass383.10
IUPAC Name(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide
SMILESN#C/C(=C/NCCc1cccc(Cl)c1)C(=O)NCc1ccc2c(c1)OCO2
InChIInChI=1S/C20H18ClN3O3/c21-17-3-1-2-14(8-17)6-7-23-12-16(10-22)20(25)24-11-15-4-5-18-19(9-15)27-13-26-18/h1-5,8-9,12,23H,6-7,11,13H2,(H,24,25)/b16-12-
InChIKeyAGOXARUKZUNSID-VBKFSLOCSA-N
XLogP2.92
TPSA83.38 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.84
LogP ≤ 52.92
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-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-hydroxyphenyl)ethylamino]prop-2-enamide
CID 108841387
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[2-(4-methoxyphenyl)ethylamino]prop-2-enamide
CID 108841413
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(5-hydroxypentylamino)prop-2-enamide
CID 108841544
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pentylamino)prop-2-enamide
CID 108841508
(Z)-3-[[3-(aminomethyl)phenyl]methylamino]-N-(1,3-benzodioxol-5-ylmethyl)-2-cyanoprop-2-enamide
CID 108841488
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[(4-chloro-2-pyridinyl)amino]-2-cyanoprop-2-enamide
CID 108841706
(Z)-3-[2-(3-chlorophenyl)ethylamino]-2-cyano-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 108837606
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-(pyridin-3-ylmethylamino)prop-2-enamide
CID 108841409
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[1-[(3-chlorophenyl)methyl]indol-3-yl]-2-cyanoprop-2-enamide
CID 17371842
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-2-cyano-3-[3-(dimethylamino)anilino]prop-2-enamide
CID 108841578
(E)-3-(1,3-benzodioxol-5-ylamino)-N-benzyl-2-cyanoprop-2-enamide
CID 7459698
(Z)-3-(1,3-benzodioxol-5-ylmethylamino)-2-cyano-N-(2,3-dichlorophenyl)prop-2-enamide
CID 108825066

Frequently Asked Questions

What is the IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
The IUPAC name of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide (CID 108841696) is (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide.
What is the SMILES notation for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
The canonical SMILES for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide is N#C/C(=C/NCCc1cccc(Cl)c1)C(=O)NCc1ccc2c(c1)OCO2.
What is the InChIKey of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
The InChIKey is AGOXARUKZUNSID-VBKFSLOCSA-N. The full InChI is InChI=1S/C20H18ClN3O3/c21-17-3-1-2-14(8-17)6-7-23-12-16(10-22)20(25)24-11-15-4-5-18-19(9-15)27-13-26-18/h1-5,8-9,12,23H,6-7,11,13H2,(H,24,25)/b16-12-.
What are the key properties of (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide?
(Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide has a molecular weight of 383.84 g/mol, XLogP of 2.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-N-(1,3-benzodioxol-5-ylmethyl)-3-[2-(3-chlorophenyl)ethylamino]-2-cyanoprop-2-enamide is sourced from PubChem (CID 108841696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).