ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate

C25H30N6O5 — CID 46263509

IUPACethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C(C)C)CC1
InChIInChI=1S/C25H30N6O5/c1-4-36-25(33)29-12-10-28(11-13-29)16-23-27-21-15-19(8-9-22(21)30(23)17(2)3)26-24(32)18-6-5-7-20(14-18)31(34)35/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,32)
InChIKeyYFEMQHOHVANNDO-UHFFFAOYSA-N
MW494.55 g/mol
LogP4.05
Rot. Bonds7

About ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate

ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate (PubChem CID 46263509) has the molecular formula C25H30N6O5 and a molecular weight of 494.55 g/mol. Its IUPAC name is ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
PubChem CID46263509
Molecular FormulaC25H30N6O5
Molecular Weight494.55 g/mol
Exact Mass494.23
IUPAC Nameethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate
SMILESCCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C(C)C)CC1
InChIInChI=1S/C25H30N6O5/c1-4-36-25(33)29-12-10-28(11-13-29)16-23-27-21-15-19(8-9-22(21)30(23)17(2)3)26-24(32)18-6-5-7-20(14-18)31(34)35/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,32)
InChIKeyYFEMQHOHVANNDO-UHFFFAOYSA-N
XLogP4.05
TPSA122.84 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.55
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate with MolForge

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Related Compounds

N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide
CID 29093176
N-[1-ethyl-2-[(4-methylpiperazin-1-yl)methyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 17236129
ethyl 4-[(1-methyl-5-nitrobenzimidazol-2-yl)methyl]piperazine-1-carboxylate
CID 24761617
ethyl 4-[[1-methyl-5-(3-methylbutanoylamino)benzimidazol-2-yl]methyl]piperazine-1-carboxylate
CID 24761610
4-fluoro-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]benzamide
CID 50745138
N-[1-methyl-2-[2-(4-methylpiperidin-1-yl)ethyl]benzimidazol-5-yl]-3-nitrobenzamide
CID 4972043
N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 53207693
N-[2-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4895850
N-[1-(2-methoxyethyl)-2-(pyrazol-1-ylmethyl)benzimidazol-5-yl]-3-nitrobenzamide
CID 35176976
N-[2-(2-acetamidoethyl)-1-methylbenzimidazol-5-yl]-3-nitrobenzamide
CID 4890462
3-methyl-N-[1-propan-2-yl-2-(pyrrolidin-1-ylmethyl)benzimidazol-5-yl]butanamide
CID 50745125
N-[2-[2-(4-benzoylpiperazin-1-yl)ethyl]-1-methylbenzimidazol-5-yl]-4-nitrobenzamide
CID 4888580

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The IUPAC name of ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate (CID 46263509) is ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The canonical SMILES for ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate is CCOC(=O)N1CCN(Cc2nc3cc(NC(=O)c4cccc([N+](=O)[O-])c4)ccc3n2C(C)C)CC1.
What is the InChIKey of ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
The InChIKey is YFEMQHOHVANNDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N6O5/c1-4-36-25(33)29-12-10-28(11-13-29)16-23-27-21-15-19(8-9-22(21)30(23)17(2)3)26-24(32)18-6-5-7-20(14-18)31(34)35/h5-9,14-15,17H,4,10-13,16H2,1-3H3,(H,26,32).
What are the key properties of ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate?
ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate has a molecular weight of 494.55 g/mol, XLogP of 4.05, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[5-[(3-nitrobenzoyl)amino]-1-propan-2-ylbenzimidazol-2-yl]methyl]piperazine-1-carboxylate is sourced from PubChem (CID 46263509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).