N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide

C26H20Cl2N4O4 — CID 2003578

IUPACN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2N4O4/c27-16-6-7-17(18(28)13-16)25(33)32-21(11-15-5-8-22-23(12-15)36-14-35-22)26(34)29-10-9-24-30-19-3-1-2-4-20(19)31-24/h1-8,11-13H,9-10,14H2,(H,29,34)(H,30,31)(H,32,33)/b21-11-
InChIKeyLLWHYTJSWHHFHS-NHDPSOOVSA-N
MW523.38 g/mol
LogP4.73
Rot. Bonds7

About N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide

N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide (PubChem CID 2003578) has the molecular formula C26H20Cl2N4O4 and a molecular weight of 523.38 g/mol. Its IUPAC name is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide.

Molecular Properties

Compound NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
PubChem CID2003578
Molecular FormulaC26H20Cl2N4O4
Molecular Weight523.38 g/mol
Exact Mass522.09
IUPAC NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl
InChIInChI=1S/C26H20Cl2N4O4/c27-16-6-7-17(18(28)13-16)25(33)32-21(11-15-5-8-22-23(12-15)36-14-35-22)26(34)29-10-9-24-30-19-3-1-2-4-20(19)31-24/h1-8,11-13H,9-10,14H2,(H,29,34)(H,30,31)(H,32,33)/b21-11-
InChIKeyLLWHYTJSWHHFHS-NHDPSOOVSA-N
XLogP4.73
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.38
LogP ≤ 54.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The IUPAC name of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide (CID 2003578) is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide.
What is the SMILES notation for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The canonical SMILES for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide is O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccc(Cl)cc1Cl.
What is the InChIKey of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
The InChIKey is LLWHYTJSWHHFHS-NHDPSOOVSA-N. The full InChI is InChI=1S/C26H20Cl2N4O4/c27-16-6-7-17(18(28)13-16)25(33)32-21(11-15-5-8-22-23(12-15)36-14-35-22)26(34)29-10-9-24-30-19-3-1-2-4-20(19)31-24/h1-8,11-13H,9-10,14H2,(H,29,34)(H,30,31)(H,32,33)/b21-11-.
What are the key properties of N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide?
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide has a molecular weight of 523.38 g/mol, XLogP of 4.73, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2,4-dichlorobenzamide is sourced from PubChem (CID 2003578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).