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

C26H21ClN4O4 — CID 6524333

IUPACN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H21ClN4O4/c27-18-6-2-1-5-17(18)25(32)31-21(13-16-9-10-22-23(14-16)35-15-34-22)26(33)28-12-11-24-29-19-7-3-4-8-20(19)30-24/h1-10,13-14H,11-12,15H2,(H,28,33)(H,29,30)(H,31,32)/b21-13-
InChIKeyVYLUUJKMJVLNEV-BKUYFWCQSA-N
MW488.93 g/mol
LogP4.07
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-chlorobenzamide

N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide (PubChem CID 6524333) has the molecular formula C26H21ClN4O4 and a molecular weight of 488.93 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-chlorobenzamide.

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-chlorobenzamide
PubChem CID6524333
Molecular FormulaC26H21ClN4O4
Molecular Weight488.93 g/mol
Exact Mass488.13
IUPAC NameN-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide
SMILESO=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl
InChIInChI=1S/C26H21ClN4O4/c27-18-6-2-1-5-17(18)25(32)31-21(13-16-9-10-22-23(14-16)35-15-34-22)26(33)28-12-11-24-29-19-7-3-4-8-20(19)30-24/h1-10,13-14H,11-12,15H2,(H,28,33)(H,29,30)(H,31,32)/b21-13-
InChIKeyVYLUUJKMJVLNEV-BKUYFWCQSA-N
XLogP4.07
TPSA105.34 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.93
LogP ≤ 54.07
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-chlorobenzamide?
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-chlorobenzamide (CID 6524333) is N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide.
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-chlorobenzamide?
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-chlorobenzamide is O=C(NCCc1nc2ccccc2[nH]1)/C(=C/c1ccc2c(c1)OCO2)NC(=O)c1ccccc1Cl.
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-chlorobenzamide?
The InChIKey is VYLUUJKMJVLNEV-BKUYFWCQSA-N. The full InChI is InChI=1S/C26H21ClN4O4/c27-18-6-2-1-5-17(18)25(32)31-21(13-16-9-10-22-23(14-16)35-15-34-22)26(33)28-12-11-24-29-19-7-3-4-8-20(19)30-24/h1-10,13-14H,11-12,15H2,(H,28,33)(H,29,30)(H,31,32)/b21-13-.
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-chlorobenzamide?
N-[(Z)-3-[2-(1H-benzimidazol-2-yl)ethylamino]-1-(1,3-benzodioxol-5-yl)-3-oxoprop-1-en-2-yl]-2-chlorobenzamide has a molecular weight of 488.93 g/mol, XLogP of 4.07, 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-chlorobenzamide is sourced from PubChem (CID 6524333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).