propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate

C21H24N4O5 — CID 47040005

IUPACpropyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H24N4O5/c1-2-15-30-20(26)16-3-5-17(6-4-16)22-21(27)24-13-11-23(12-14-24)18-7-9-19(10-8-18)25(28)29/h3-10H,2,11-15H2,1H3,(H,22,27)
InChIKeyLEBVKSUXRRMYSW-UHFFFAOYSA-N
MW412.45 g/mol
LogP3.52
Rot. Bonds6

About propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate

propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate (PubChem CID 47040005) has the molecular formula C21H24N4O5 and a molecular weight of 412.45 g/mol. Its IUPAC name is propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate.

Molecular Properties

Compound Namepropyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
PubChem CID47040005
Molecular FormulaC21H24N4O5
Molecular Weight412.45 g/mol
Exact Mass412.17
IUPAC Namepropyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate
SMILESCCCOC(=O)c1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1
InChIInChI=1S/C21H24N4O5/c1-2-15-30-20(26)16-3-5-17(6-4-16)22-21(27)24-13-11-23(12-14-24)18-7-9-19(10-8-18)25(28)29/h3-10H,2,11-15H2,1H3,(H,22,27)
InChIKeyLEBVKSUXRRMYSW-UHFFFAOYSA-N
XLogP3.52
TPSA105.02 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.45
LogP ≤ 53.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

N-(4-fluorophenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 4991386
propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
ethyl 4-[4-[(4-fluorophenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112811
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
ethyl 4-[4-[(4-propan-2-ylphenyl)carbamoyl]piperazin-1-yl]benzoate
CID 113112405
propyl 4-[[2-(4-nitrophenoxy)acetyl]amino]benzoate
CID 4501659
[4-(4-nitrophenyl)piperazin-1-yl]-(4-propoxyphenyl)methanone
CID 2890000
4-(3-hydroxyphenyl)-N-(4-nitrophenyl)piperazine-1-carboxamide
CID 78819250
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
N-(2-ethylphenyl)-4-(4-nitrophenyl)piperazine-1-carboxamide
CID 3824217
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
propyl 4-[2-(4-nitrophenoxy)propanoylamino]benzoate
CID 4951235

Frequently Asked Questions

What is the IUPAC name of propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
The IUPAC name of propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate (CID 47040005) is propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate.
What is the SMILES notation for propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
The canonical SMILES for propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate is CCCOC(=O)c1ccc(NC(=O)N2CCN(c3ccc([N+](=O)[O-])cc3)CC2)cc1.
What is the InChIKey of propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
The InChIKey is LEBVKSUXRRMYSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O5/c1-2-15-30-20(26)16-3-5-17(6-4-16)22-21(27)24-13-11-23(12-14-24)18-7-9-19(10-8-18)25(28)29/h3-10H,2,11-15H2,1H3,(H,22,27).
What are the key properties of propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate?
propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate has a molecular weight of 412.45 g/mol, XLogP of 3.52, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propyl 4-[[4-(4-nitrophenyl)piperazine-1-carbonyl]amino]benzoate is sourced from PubChem (CID 47040005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).