N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide

C25H30N4O4 — CID 1056018

IUPACN-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H30N4O4/c30-24(13-8-19-4-1-2-5-19)28-16-14-27(15-17-28)22-11-9-21(10-12-22)26-25(31)20-6-3-7-23(18-20)29(32)33/h3,6-7,9-12,18-19H,1-2,4-5,8,13-17H2,(H,26,31)
InChIKeyYLHZFXHOJURFQS-UHFFFAOYSA-N
MW450.54 g/mol
LogP4.47
Rot. Bonds7

About N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide

N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (PubChem CID 1056018) has the molecular formula C25H30N4O4 and a molecular weight of 450.54 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
PubChem CID1056018
Molecular FormulaC25H30N4O4
Molecular Weight450.54 g/mol
Exact Mass450.23
IUPAC NameN-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
SMILESO=C(Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C25H30N4O4/c30-24(13-8-19-4-1-2-5-19)28-16-14-27(15-17-28)22-11-9-21(10-12-22)26-25(31)20-6-3-7-23(18-20)29(32)33/h3,6-7,9-12,18-19H,1-2,4-5,8,13-17H2,(H,26,31)
InChIKeyYLHZFXHOJURFQS-UHFFFAOYSA-N
XLogP4.47
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.54
LogP ≤ 54.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-nitro-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]benzamide
CID 17358486
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1056019
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 1056040
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]thiophene-2-carboxamide
CID 1056022
N-[4-[2-(azepan-1-yl)-2-oxoethoxy]phenyl]-3-nitrobenzamide
CID 9253438
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-naphthalen-1-ylurea
CID 1056375
N-[4-(4-butanoylpiperazin-1-yl)phenyl]-3-methylbenzamide
CID 3738760
4-nitro-N-[4-(4-propanoylpiperazin-1-yl)phenyl]benzamide
CID 3486849
N-[4-[4-[2-(3-methylphenyl)acetyl]piperazin-1-yl]phenyl]-4-nitrobenzamide
CID 1057903
3-nitro-N-[1-oxo-1-(4-pyrrolidin-1-ylanilino)propan-2-yl]benzamide
CID 42909085
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The IUPAC name of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide (CID 1056018) is N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide.
What is the SMILES notation for N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The canonical SMILES for N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is O=C(Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
The InChIKey is YLHZFXHOJURFQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H30N4O4/c30-24(13-8-19-4-1-2-5-19)28-16-14-27(15-17-28)22-11-9-21(10-12-22)26-25(31)20-6-3-7-23(18-20)29(32)33/h3,6-7,9-12,18-19H,1-2,4-5,8,13-17H2,(H,26,31).
What are the key properties of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide?
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide has a molecular weight of 450.54 g/mol, XLogP of 4.47, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide is sourced from PubChem (CID 1056018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).