ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate

C25H26N4O5 — CID 6521595

IUPACethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H26N4O5/c1-2-34-25(31)20(17-26)15-18-7-10-21(11-8-18)27-24(30)19-9-12-22(23(16-19)29(32)33)28-13-5-3-4-6-14-28/h7-12,15-16H,2-6,13-14H2,1H3,(H,27,30)/b20-15+
InChIKeyGOUSUFOJSGRCSA-HMMYKYKNSA-N
MW462.51 g/mol
LogP4.70
Rot. Bonds7

About ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate

ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate (PubChem CID 6521595) has the molecular formula C25H26N4O5 and a molecular weight of 462.51 g/mol. Its IUPAC name is ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate
PubChem CID6521595
Molecular FormulaC25H26N4O5
Molecular Weight462.51 g/mol
Exact Mass462.19
IUPAC Nameethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate
SMILESCCOC(=O)/C(C#N)=C/c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1
InChIInChI=1S/C25H26N4O5/c1-2-34-25(31)20(17-26)15-18-7-10-21(11-8-18)27-24(30)19-9-12-22(23(16-19)29(32)33)28-13-5-3-4-6-14-28/h7-12,15-16H,2-6,13-14H2,1H3,(H,27,30)/b20-15+
InChIKeyGOUSUFOJSGRCSA-HMMYKYKNSA-N
XLogP4.70
TPSA125.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.51
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'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'}

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Related Compounds

3-nitro-4-piperidin-1-yl-N-[4-(propanoylamino)phenyl]benzamide
CID 3307696
N-(4-acetylphenyl)-4-(azepan-1-yl)-3-nitrobenzamide
CID 7406902
N-(4-carbamoylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 26253023
N-(4-ethylsulfonylphenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 39862343
N-(4-benzamidophenyl)-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 4510251
4,4-dimethyl-2-[(3-nitro-4-piperidin-1-ylphenyl)methylidene]-3-oxopentanenitrile
CID 3578170
ethyl 2-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]benzoate
CID 7922521
N-(4-methoxy-3-nitrophenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 3979125
N-(3,5-dimethoxyphenyl)-3-nitro-4-piperidin-1-ylbenzamide
CID 7409582
3-nitro-N-[4-(phenylcarbamoylamino)phenyl]-4-pyrrolidin-1-ylbenzamide
CID 55527532
ethyl (E)-3-(4-amino-3-nitrophenyl)-2-cyanoprop-2-enoate
CID 141291803
4-morpholin-4-yl-3-nitro-N-(4-piperidin-1-ylphenyl)benzamide
CID 4810767

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate?
The IUPAC name of ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate (CID 6521595) is ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate is CCOC(=O)/C(C#N)=C/c1ccc(NC(=O)c2ccc(N3CCCCCC3)c([N+](=O)[O-])c2)cc1.
What is the InChIKey of ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate?
The InChIKey is GOUSUFOJSGRCSA-HMMYKYKNSA-N. The full InChI is InChI=1S/C25H26N4O5/c1-2-34-25(31)20(17-26)15-18-7-10-21(11-8-18)27-24(30)19-9-12-22(23(16-19)29(32)33)28-13-5-3-4-6-14-28/h7-12,15-16H,2-6,13-14H2,1H3,(H,27,30)/b20-15+.
What are the key properties of ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate?
ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate has a molecular weight of 462.51 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-[4-[[4-(azepan-1-yl)-3-nitrobenzoyl]amino]phenyl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 6521595), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).