2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane

C22H25BrN4O2 — CID 143898772

IUPAC2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane
SMILESC/N=C(\C/C(O)=C(\C)c1cccc(Br)c1)c1nc2ccc(C(N)=O)cc2[nH]1.CC
InChIInChI=1S/C20H19BrN4O2.C2H6/c1-11(12-4-3-5-14(21)8-12)18(26)10-17(23-2)20-24-15-7-6-13(19(22)27)9-16(15)25-20;1-2/h3-9,26H,10H2,1-2H3,(H2,22,27)(H,24,25);1-2H3/b18-11-,23-17+;
InChIKeyJGVQNTHQQLEDKM-SRJITGPXSA-N
MW457.37 g/mol
LogP5.25
Rot. Bonds5

About 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane

2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane (PubChem CID 143898772) has the molecular formula C22H25BrN4O2 and a molecular weight of 457.37 g/mol. Its IUPAC name is 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane.

Molecular Properties

Compound Name2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane
PubChem CID143898772
Molecular FormulaC22H25BrN4O2
Molecular Weight457.37 g/mol
Exact Mass456.12
IUPAC Name2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane
SMILESC/N=C(\C/C(O)=C(\C)c1cccc(Br)c1)c1nc2ccc(C(N)=O)cc2[nH]1.CC
InChIInChI=1S/C20H19BrN4O2.C2H6/c1-11(12-4-3-5-14(21)8-12)18(26)10-17(23-2)20-24-15-7-6-13(19(22)27)9-16(15)25-20;1-2/h3-9,26H,10H2,1-2H3,(H2,22,27)(H,24,25);1-2H3/b18-11-,23-17+;
InChIKeyJGVQNTHQQLEDKM-SRJITGPXSA-N
XLogP5.25
TPSA104.36 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.37
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

2-bromo-3H-benzimidazole-5-carboxamide
CID 130960891
2-(4-ethylanilino)-3H-benzimidazole-5-carboxamide
CID 101429158
propyl 2-(3-bromophenyl)-3H-benzimidazole-5-carboxylate
CID 97036279
ethane;3-(methylamino)benzamide
CID 142071023
ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen
CID 142236568
3-bromobenzoic acid;ethane
CID 143530590
ethyl 6-bromo-4-oxo-3H-quinazoline-2-carboxylate
CID 135726667
N-(3-acetylphenyl)-1H-benzimidazole-2-carboxamide
CID 110468819
2-[2-(4-acetamidophenyl)ethyl]-N-(3-bromophenyl)-3H-benzimidazole-5-carboxamide
CID 46335025
2,3-diethylquinoxaline-6-carboxamide
CID 53015593
3-(methylamino)benzamide
CID 18727714
ethyl 3-[[2-[(6-bromo-1H-benzimidazol-2-yl)sulfanyl]acetyl]amino]benzoate
CID 17246559

Frequently Asked Questions

What is the IUPAC name of 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane?
The IUPAC name of 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane (CID 143898772) is 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane.
What is the SMILES notation for 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane?
The canonical SMILES for 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane is C/N=C(\C/C(O)=C(\C)c1cccc(Br)c1)c1nc2ccc(C(N)=O)cc2[nH]1.CC.
What is the InChIKey of 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane?
The InChIKey is JGVQNTHQQLEDKM-SRJITGPXSA-N. The full InChI is InChI=1S/C20H19BrN4O2.C2H6/c1-11(12-4-3-5-14(21)8-12)18(26)10-17(23-2)20-24-15-7-6-13(19(22)27)9-16(15)25-20;1-2/h3-9,26H,10H2,1-2H3,(H2,22,27)(H,24,25);1-2H3/b18-11-,23-17+;.
What are the key properties of 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane?
2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane has a molecular weight of 457.37 g/mol, XLogP of 5.25, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[C-[(Z)-3-(3-bromophenyl)-2-hydroxybut-2-enyl]-N-methylcarbonimidoyl]-3H-benzimidazole-5-carboxamide;ethane is sourced from PubChem (CID 143898772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).