N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

C27H32N4O4 — CID 1056040

IUPACN-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIInChI=1S/C27H32N4O4/c32-26(15-7-22-5-11-25(12-6-22)31(34)35)28-23-9-13-24(14-10-23)29-17-19-30(20-18-29)27(33)16-8-21-3-1-2-4-21/h5-7,9-15,21H,1-4,8,16-20H2,(H,28,32)
InChIKeyJRMYKCXRJKNKMH-UHFFFAOYSA-N
MW476.58 g/mol
LogP4.87
Rot. Bonds8

About N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide

N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 1056040) has the molecular formula C27H32N4O4 and a molecular weight of 476.58 g/mol. Its IUPAC name is N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID1056040
Molecular FormulaC27H32N4O4
Molecular Weight476.58 g/mol
Exact Mass476.24
IUPAC NameN-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1
InChIInChI=1S/C27H32N4O4/c32-26(15-7-22-5-11-25(12-6-22)31(34)35)28-23-9-13-24(14-10-23)29-17-19-30(20-18-29)27(33)16-8-21-3-1-2-4-21/h5-7,9-15,21H,1-4,8,16-20H2,(H,28,32)
InChIKeyJRMYKCXRJKNKMH-UHFFFAOYSA-N
XLogP4.87
TPSA95.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.58
LogP ≤ 54.87
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': '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

N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-nitrobenzamide
CID 1056018
(E)-N,3-bis(4-nitrophenyl)prop-2-enamide
CID 6147286
1-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-phenylurea
CID 42767183
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]heptanamide
CID 3578514
1-[4-(4-hexanoylpiperazin-1-yl)phenyl]-3-(4-nitrophenyl)urea
CID 5023525
1-[4-(4-nitrophenyl)piperazin-1-yl]butan-1-one
CID 5197218
(E)-3-(3-nitrophenyl)-N-[4-[4-(2,2,2-trifluoroacetyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 17050115
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-4-methylbenzamide
CID 1056019
N-hydroxy-8-[4-(4-nitrophenyl)piperazin-1-yl]-8-oxooctanamide
CID 10215842
N-[4-(cyclohexylsulfamoyl)phenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 54561382
(E)-N-[4-[4-(2-methylpropanoyl)piperazin-1-yl]phenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 6109426
3-(4-fluorophenyl)-N-(4-nitrophenyl)prop-2-enamide
CID 5235335

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 1056040) is N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccc(N2CCN(C(=O)CCC3CCCC3)CC2)cc1.
What is the InChIKey of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is JRMYKCXRJKNKMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O4/c32-26(15-7-22-5-11-25(12-6-22)31(34)35)28-23-9-13-24(14-10-23)29-17-19-30(20-18-29)27(33)16-8-21-3-1-2-4-21/h5-7,9-15,21H,1-4,8,16-20H2,(H,28,32).
What are the key properties of N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide?
N-[4-[4-(3-cyclopentylpropanoyl)piperazin-1-yl]phenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 476.58 g/mol, XLogP of 4.87, 8 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-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 1056040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).