N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide

C21H21BrN4O2 — CID 2000757

IUPACN-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide
SMILESCC(C)=C(NC(=O)c1ccccc1Br)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21BrN4O2/c1-13(2)19(26-20(27)14-7-3-4-8-15(14)22)21(28)23-12-11-18-24-16-9-5-6-10-17(16)25-18/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeySWPVRBRZVOJDEO-UHFFFAOYSA-N
MW441.33 g/mol
LogP3.71
Rot. Bonds6

About N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide

N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide (PubChem CID 2000757) has the molecular formula C21H21BrN4O2 and a molecular weight of 441.33 g/mol. Its IUPAC name is N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide.

Molecular Properties

Compound NameN-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide
PubChem CID2000757
Molecular FormulaC21H21BrN4O2
Molecular Weight441.33 g/mol
Exact Mass440.08
IUPAC NameN-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide
SMILESCC(C)=C(NC(=O)c1ccccc1Br)C(=O)NCCc1nc2ccccc2[nH]1
InChIInChI=1S/C21H21BrN4O2/c1-13(2)19(26-20(27)14-7-3-4-8-15(14)22)21(28)23-12-11-18-24-16-9-5-6-10-17(16)25-18/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27)
InChIKeySWPVRBRZVOJDEO-UHFFFAOYSA-N
XLogP3.71
TPSA86.88 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.33
LogP ≤ 53.71
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide?
The IUPAC name of N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide (CID 2000757) is N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide.
What is the SMILES notation for N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide?
The canonical SMILES for N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide is CC(C)=C(NC(=O)c1ccccc1Br)C(=O)NCCc1nc2ccccc2[nH]1.
What is the InChIKey of N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide?
The InChIKey is SWPVRBRZVOJDEO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21BrN4O2/c1-13(2)19(26-20(27)14-7-3-4-8-15(14)22)21(28)23-12-11-18-24-16-9-5-6-10-17(16)25-18/h3-10H,11-12H2,1-2H3,(H,23,28)(H,24,25)(H,26,27).
What are the key properties of N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide?
N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide has a molecular weight of 441.33 g/mol, XLogP of 3.71, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(1H-benzimidazol-2-yl)ethylamino]-3-methyl-1-oxobut-2-en-2-yl]-2-bromobenzamide is sourced from PubChem (CID 2000757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).