[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate

C21H19N3O5 — CID 100719496

IUPAC[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c(C#N)c1
InChIInChI=1S/C21H19N3O5/c1-14(25)29-18-8-9-19(15(12-18)13-22)23-20(26)21(10-2-3-11-21)16-4-6-17(7-5-16)24(27)28/h4-9,12H,2-3,10-11H2,1H3,(H,23,26)
InChIKeyJSEQIHISIGZCRU-UHFFFAOYSA-N
MW393.40 g/mol
LogP3.84
Rot. Bonds5

About [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate

[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate (PubChem CID 100719496) has the molecular formula C21H19N3O5 and a molecular weight of 393.40 g/mol. Its IUPAC name is [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate.

Molecular Properties

Compound Name[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate
PubChem CID100719496
Molecular FormulaC21H19N3O5
Molecular Weight393.40 g/mol
Exact Mass393.13
IUPAC Name[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c(C#N)c1
InChIInChI=1S/C21H19N3O5/c1-14(25)29-18-8-9-19(15(12-18)13-22)23-20(26)21(10-2-3-11-21)16-4-6-17(7-5-16)24(27)28/h4-9,12H,2-3,10-11H2,1H3,(H,23,26)
InChIKeyJSEQIHISIGZCRU-UHFFFAOYSA-N
XLogP3.84
TPSA122.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.40
LogP ≤ 53.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate 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

N-(2-cyano-4-ethoxyphenyl)-4-(4-nitrophenyl)oxane-4-carboxamide
CID 100748199
N-(2-cyano-4-methoxyphenyl)-1-(4-fluorophenyl)cyclopentane-1-carboxamide
CID 100721529
[3-cyano-4-[(1-ethoxycyclohexanecarbonyl)amino]phenyl] acetate
CID 100762043
N-(4-butoxy-2-cyanophenyl)-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744352
1-(4-chlorophenyl)-N-(2-cyano-4-ethoxyphenyl)cyclohexane-1-carboxamide
CID 100746676
N-(2-cyano-4-propoxyphenyl)-1-(4-methoxyphenyl)cyclohexane-1-carboxamide
CID 100747593
N-[4-[(2R)-butan-2-yl]oxy-2-cyanophenyl]-1-(4-methoxyphenyl)cyclopentane-1-carboxamide
CID 100744362
N-(4-methoxyphenyl)-1-[4-[[2-(4-nitrophenyl)acetyl]amino]phenyl]cyclopentane-1-carboxamide
CID 2958215
[2-cyano-4-[[1-(4-methylphenyl)cyclopentanecarbonyl]amino]phenyl] acetate
CID 100720556
N-(3-nitrophenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 3120388
N-(2-cyano-4-propan-2-yloxyphenyl)-1-(2-fluorophenyl)cyclohexane-1-carboxamide
CID 100746020
N-(4-butan-2-yloxyphenyl)-1-(4-nitrophenyl)cyclopentane-1-carboxamide
CID 133179608

Frequently Asked Questions

What is the IUPAC name of [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
The IUPAC name of [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate (CID 100719496) is [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate.
What is the SMILES notation for [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
The canonical SMILES for [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate is CC(=O)Oc1ccc(NC(=O)C2(c3ccc([N+](=O)[O-])cc3)CCCC2)c(C#N)c1.
What is the InChIKey of [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
The InChIKey is JSEQIHISIGZCRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19N3O5/c1-14(25)29-18-8-9-19(15(12-18)13-22)23-20(26)21(10-2-3-11-21)16-4-6-17(7-5-16)24(27)28/h4-9,12H,2-3,10-11H2,1H3,(H,23,26).
What are the key properties of [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate?
[3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate has a molecular weight of 393.40 g/mol, XLogP of 3.84, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [3-cyano-4-[[1-(4-nitrophenyl)cyclopentanecarbonyl]amino]phenyl] acetate is sourced from PubChem (CID 100719496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).