ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate

C25H22N4O5 — CID 58653684

IUPACethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C25H22N4O5/c1-2-34-24(30)15-22(17-6-4-3-5-7-17)28-16-26-21-13-10-19(14-23(21)28)27-25(31)18-8-11-20(12-9-18)29(32)33/h3-14,16,22H,2,15H2,1H3,(H,27,31)
InChIKeySAIVLEQTTRZKKB-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.74
Rot. Bonds8

About ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate

ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate (PubChem CID 58653684) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate.

Molecular Properties

Compound Nameethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate
PubChem CID58653684
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC Nameethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate
SMILESCCOC(=O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc21
InChIInChI=1S/C25H22N4O5/c1-2-34-24(30)15-22(17-6-4-3-5-7-17)28-16-26-21-13-10-19(14-23(21)28)27-25(31)18-8-11-20(12-9-18)29(32)33/h3-14,16,22H,2,15H2,1H3,(H,27,31)
InChIKeySAIVLEQTTRZKKB-UHFFFAOYSA-N
XLogP4.74
TPSA116.36 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-[6-[(3,5-dinitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 87366798
3-[6-[(4-cyanobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352708
3-phenyl-3-[6-[(4-pyrrol-1-ylbenzoyl)amino]benzimidazol-1-yl]propanoic acid
CID 67352265
3-[6-[[2-(3-nitrophenyl)acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67354761
3-[6-[[2-nitro-4-(trifluoromethyl)benzoyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 69393288
ethyl 4-[(4-nitrobenzoyl)amino]benzoate
CID 744546
3-[6-(adamantane-1-carbonylamino)benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67352536
N-(2-methyl-1-phenylbenzimidazol-5-yl)-4-nitrobenzamide
CID 5011969
N-[2-[2-(2-ethoxyanilino)-2-oxoethyl]sulfanyl-1,3-benzothiazol-6-yl]-4-nitrobenzamide
CID 23774982
3-[6-[(2-naphthalen-2-yloxyacetyl)amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 67351878
N-(4-amino-3-methylphenyl)-4-nitrobenzamide
CID 147874410
3-[5-[[2-[(4-chlorobenzoyl)amino]acetyl]amino]benzimidazol-1-yl]-3-phenylpropanoic acid
CID 91102710

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate?
The IUPAC name of ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate (CID 58653684) is ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate.
What is the SMILES notation for ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate?
The canonical SMILES for ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate is CCOC(=O)CC(c1ccccc1)n1cnc2ccc(NC(=O)c3ccc([N+](=O)[O-])cc3)cc21.
What is the InChIKey of ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate?
The InChIKey is SAIVLEQTTRZKKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-2-34-24(30)15-22(17-6-4-3-5-7-17)28-16-26-21-13-10-19(14-23(21)28)27-25(31)18-8-11-20(12-9-18)29(32)33/h3-14,16,22H,2,15H2,1H3,(H,27,31).
What are the key properties of ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate?
ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate has a molecular weight of 458.47 g/mol, XLogP of 4.74, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[6-[(4-nitrobenzoyl)amino]benzimidazol-1-yl]-3-phenylpropanoate is sourced from PubChem (CID 58653684), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).