ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen

C22H31N3O — CID 142236568

IUPACethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen
SMILESC/N=C(/c1nc2ccc(C(C)=O)cc2[nH]1)c1ccccc1C.CC.CC.[H][H]
InChIInChI=1S/C18H17N3O.2C2H6.H2/c1-11-6-4-5-7-14(11)17(19-3)18-20-15-9-8-13(12(2)22)10-16(15)21-18;2*1-2;/h4-10H,1-3H3,(H,20,21);2*1-2H3;1H/b19-17+;;;
InChIKeyCURHYVKVTDRUJH-BBNHCHDCSA-N
MW353.51 g/mol
LogP5.84
Rot. Bonds3

About ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen

ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen (PubChem CID 142236568) has the molecular formula C22H31N3O and a molecular weight of 353.51 g/mol. Its IUPAC name is ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen.

Molecular Properties

Compound Nameethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen
PubChem CID142236568
Molecular FormulaC22H31N3O
Molecular Weight353.51 g/mol
Exact Mass353.25
IUPAC Nameethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen
SMILESC/N=C(/c1nc2ccc(C(C)=O)cc2[nH]1)c1ccccc1C.CC.CC.[H][H]
InChIInChI=1S/C18H17N3O.2C2H6.H2/c1-11-6-4-5-7-14(11)17(19-3)18-20-15-9-8-13(12(2)22)10-16(15)21-18;2*1-2;/h4-10H,1-3H3,(H,20,21);2*1-2H3;1H/b19-17+;;;
InChIKeyCURHYVKVTDRUJH-BBNHCHDCSA-N
XLogP5.84
TPSA58.11 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500353.51
LogP ≤ 55.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-[2-(3,4-dimethylphenyl)-3H-benzimidazol-5-yl]ethanone
CID 82303742
N-(3-acetylphenyl)-1H-benzimidazole-2-carboxamide
CID 110468819
1-[2-(trifluoromethyl)-3H-benzimidazol-5-yl]ethanone
CID 83450578
(6-methyl-1H-benzimidazol-2-yl)-phenylmethanone
CID 57126569
1-[2-(2,6-dichlorophenyl)-3H-benzimidazol-5-yl]ethanone
CID 143659491
(2-methyl-3H-benzimidazol-5-yl)-[4-(2-methylbenzoyl)piperazin-1-yl]methanone
CID 110802143
1-(2-methylphenyl)ethanone;1-phenylethanone
CID 160893925
ethane;1-(2-methylphenyl)ethanone
CID 91374073
1-(6-amino-1H-benzimidazol-2-yl)ethanone
CID 83428502
1-(2-cyclopentyl-3H-benzimidazol-5-yl)ethanone
CID 82494798
ethane;molecular hydrogen;1-phenylethanone
CID 143067772
(6-hydroxy-1H-benzimidazol-2-yl)-phenylmethanone
CID 13162244

Frequently Asked Questions

What is the IUPAC name of ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen?
The IUPAC name of ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen (CID 142236568) is ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen.
What is the SMILES notation for ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen?
The canonical SMILES for ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen is C/N=C(/c1nc2ccc(C(C)=O)cc2[nH]1)c1ccccc1C.CC.CC.[H][H].
What is the InChIKey of ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen?
The InChIKey is CURHYVKVTDRUJH-BBNHCHDCSA-N. The full InChI is InChI=1S/C18H17N3O.2C2H6.H2/c1-11-6-4-5-7-14(11)17(19-3)18-20-15-9-8-13(12(2)22)10-16(15)21-18;2*1-2;/h4-10H,1-3H3,(H,20,21);2*1-2H3;1H/b19-17+;;;.
What are the key properties of ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen?
ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen has a molecular weight of 353.51 g/mol, XLogP of 5.84, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-[2-[N-methyl-C-(2-methylphenyl)carbonimidoyl]-3H-benzimidazol-5-yl]ethanone;molecular hydrogen is sourced from PubChem (CID 142236568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).