[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate

C23H23N5O5 — CID 43050574

IUPAC[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)CCCNc2ccccc2[N+](=O)[O-])N(C)c2ccccc21
InChIInChI=1S/C23H23N5O5/c1-26-19-10-5-6-11-20(19)27(2)23(26)16(14-24)21(29)15-33-22(30)12-7-13-25-17-8-3-4-9-18(17)28(31)32/h3-6,8-11,25H,7,12-13,15H2,1-2H3
InChIKeyQJZQZPFWVDZBJK-UHFFFAOYSA-N
MW449.47 g/mol
LogP3.22
Rot. Bonds9

About [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate (PubChem CID 43050574) has the molecular formula C23H23N5O5 and a molecular weight of 449.47 g/mol. Its IUPAC name is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate.

Molecular Properties

Compound Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate
PubChem CID43050574
Molecular FormulaC23H23N5O5
Molecular Weight449.47 g/mol
Exact Mass449.17
IUPAC Name[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate
SMILESCN1C(=C(C#N)C(=O)COC(=O)CCCNc2ccccc2[N+](=O)[O-])N(C)c2ccccc21
InChIInChI=1S/C23H23N5O5/c1-26-19-10-5-6-11-20(19)27(2)23(26)16(14-24)21(29)15-33-22(30)12-7-13-25-17-8-3-4-9-18(17)28(31)32/h3-6,8-11,25H,7,12-13,15H2,1-2H3
InChIKeyQJZQZPFWVDZBJK-UHFFFAOYSA-N
XLogP3.22
TPSA128.81 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 53.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 5-chloro-2-nitrobenzoate
CID 30627947
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 2-[(3,4-dimethylphenyl)sulfonylamino]acetate
CID 35425804
[2-[4-(cyanomethyl)anilino]-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517670
N,N'-bis(2-nitrophenyl)pentane-1,5-diamine
CID 86062096
N,N'-bis(2-nitrophenyl)octane-1,8-diamine
CID 71442066
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 1-ethylsulfonylpiperidine-4-carboxylate
CID 35635865
N-ethoxy-3-(2-nitroanilino)propanamide
CID 51337314
ethyl 4-(2,4-dinitroanilino)butanoate
CID 2836112
[2-(2,6-dichloroanilino)-2-oxoethyl] 3-(2-nitroanilino)propanoate
CID 55517665
5-cyano-5-(1,3-dimethylbenzimidazol-2-ylidene)-N-ethyl-4-oxopentanamide
CID 51091565
propyl 2-(2-nitroanilino)acetate
CID 175410298
2-methyl-N-[2-(2-nitroanilino)ethyl]butanamide
CID 46519537

Frequently Asked Questions

What is the IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate?
The IUPAC name of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate (CID 43050574) is [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate.
What is the SMILES notation for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate?
The canonical SMILES for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate is CN1C(=C(C#N)C(=O)COC(=O)CCCNc2ccccc2[N+](=O)[O-])N(C)c2ccccc21.
What is the InChIKey of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate?
The InChIKey is QJZQZPFWVDZBJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N5O5/c1-26-19-10-5-6-11-20(19)27(2)23(26)16(14-24)21(29)15-33-22(30)12-7-13-25-17-8-3-4-9-18(17)28(31)32/h3-6,8-11,25H,7,12-13,15H2,1-2H3.
What are the key properties of [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate?
[3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate has a molecular weight of 449.47 g/mol, XLogP of 3.22, 9 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-3-(1,3-dimethylbenzimidazol-2-ylidene)-2-oxopropyl] 4-(2-nitroanilino)butanoate is sourced from PubChem (CID 43050574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).