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

C26H27N5O3 — CID 72684567

IUPAC3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C26H27N5O3/c32-26(10-7-21-5-8-23(9-6-21)31(33)34)28-24-3-1-2-4-25(24)30-19-17-29(18-20-30)16-13-22-11-14-27-15-12-22/h1-12,14-15H,13,16-20H2,(H,28,32)
InChIKeyVCRMWLCUMIUOLB-UHFFFAOYSA-N
MW457.53 g/mol
LogP4.01
Rot. Bonds8

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

3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide (PubChem CID 72684567) has the molecular formula C26H27N5O3 and a molecular weight of 457.53 g/mol. Its IUPAC name is 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide.

Molecular Properties

Compound Name3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
PubChem CID72684567
Molecular FormulaC26H27N5O3
Molecular Weight457.53 g/mol
Exact Mass457.21
IUPAC Name3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
SMILESO=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1
InChIInChI=1S/C26H27N5O3/c32-26(10-7-21-5-8-23(9-6-21)31(33)34)28-24-3-1-2-4-25(24)30-19-17-29(18-20-30)16-13-22-11-14-27-15-12-22/h1-12,14-15H,13,16-20H2,(H,28,32)
InChIKeyVCRMWLCUMIUOLB-UHFFFAOYSA-N
XLogP4.01
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.53
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'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-(3,4-dimethoxyphenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 75947138
3-(furan-2-yl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide
CID 72684566
3-(4-nitrophenyl)-N-(2-pyrazol-1-ylphenyl)prop-2-enamide
CID 91942402
2-(methylamino)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]acetamide;trihydrochloride
CID 119902893
(E)-N-[2-(4-ethylpiperazin-1-yl)phenyl]-3-(2-nitrophenyl)prop-2-enamide
CID 18190173
N-(2-iodophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 4591037
(E)-N-[2-(4-ethylpiperazin-1-yl)-5-piperidin-1-ylsulfonylphenyl]-3-(4-nitrophenyl)prop-2-enamide
CID 24979598
(E)-3-(4-nitrophenyl)-N-[3-[4-[3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]propyl]piperazin-1-yl]propyl]prop-2-enamide
CID 6075459
4-[(E)-3-[2-(4-ethylpiperazin-1-yl)anilino]-3-oxoprop-1-enyl]-N-methylbenzamide
CID 134002758
N-[2-(4-benzylpiperazin-1-yl)phenyl]-4-nitrobenzamide
CID 139916933
3-(4-nitrophenyl)-N-[3-[3-(4-nitrophenyl)prop-2-enoylamino]naphthalen-2-yl]prop-2-enamide
CID 3974611
2-(4-nitrophenoxy)-1-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]ethanone;hydrochloride
CID 52984340

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The IUPAC name of 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide (CID 72684567) is 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide.
What is the SMILES notation for 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The canonical SMILES for 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide is O=C(C=Cc1ccc([N+](=O)[O-])cc1)Nc1ccccc1N1CCN(CCc2ccncc2)CC1.
What is the InChIKey of 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
The InChIKey is VCRMWLCUMIUOLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N5O3/c32-26(10-7-21-5-8-23(9-6-21)31(33)34)28-24-3-1-2-4-25(24)30-19-17-29(18-20-30)16-13-22-11-14-27-15-12-22/h1-12,14-15H,13,16-20H2,(H,28,32).
What are the key properties of 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide?
3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide has a molecular weight of 457.53 g/mol, XLogP of 4.01, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenyl)-N-[2-[4-(2-pyridin-4-ylethyl)piperazin-1-yl]phenyl]prop-2-enamide is sourced from PubChem (CID 72684567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).