(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide

C25H29N3O4 — CID 52915387

IUPAC(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c29-24(13-12-21-8-6-11-23(19-21)28(31)32)26-16-5-4-7-20-14-17-27(18-15-20)25(30)22-9-2-1-3-10-22/h1-3,6,8-13,19-20H,4-5,7,14-18H2,(H,26,29)/b13-12+
InChIKeyDUCPXMQWSZMAND-OUKQBFOZSA-N
MW435.52 g/mol
LogP4.45
Rot. Bonds9

About (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide

(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide (PubChem CID 52915387) has the molecular formula C25H29N3O4 and a molecular weight of 435.52 g/mol. Its IUPAC name is (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide
PubChem CID52915387
Molecular FormulaC25H29N3O4
Molecular Weight435.52 g/mol
Exact Mass435.22
IUPAC Name(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1
InChIInChI=1S/C25H29N3O4/c29-24(13-12-21-8-6-11-23(19-21)28(31)32)26-16-5-4-7-20-14-17-27(18-15-20)25(30)22-9-2-1-3-10-22/h1-3,6,8-13,19-20H,4-5,7,14-18H2,(H,26,29)/b13-12+
InChIKeyDUCPXMQWSZMAND-OUKQBFOZSA-N
XLogP4.45
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.52
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-(1-benzoylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide;hydrochloride
CID 146159435
N-[6-(1-benzoylpiperidin-4-yl)hexyl]-3-pyridin-3-ylprop-2-enamide
CID 68649734
[3-[4-[4-(3-pyridin-3-ylprop-2-enoylamino)butyl]piperidine-1-carbonyl]phenyl] carbamate
CID 175007745
(Z)-N-dodecyl-3-(3-nitrophenyl)prop-2-enamide
CID 22301701
(Z)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 68649842
(E)-N-[2-(1-benzoylpiperidin-4-yl)ethyl]-3-pyridin-3-ylprop-2-enamide
CID 10150273
(E)-N-[3-(3,4-dihydro-1H-isoquinolin-2-yl)propyl]-3-(3-nitrophenyl)prop-2-enamide
CID 39614402
(E)-N-[(1-cyclopropylpyrrolidin-3-yl)methyl]-3-(3-nitrophenyl)prop-2-enamide
CID 56784248
N-(3,3-diphenylpropyl)-3-(3-nitrophenyl)prop-2-enamide
CID 3521340
(E)-3-(3-nitrophenyl)-N-(2-phenylsulfanylethyl)prop-2-enamide
CID 2281810
(E)-N-[4-(1-acetylpiperidin-4-yl)butyl]-3-pyridin-3-ylprop-2-enamide
CID 10236764
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739

Frequently Asked Questions

What is the IUPAC name of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide (CID 52915387) is (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCCCCC1CCN(C(=O)c2ccccc2)CC1.
What is the InChIKey of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide?
The InChIKey is DUCPXMQWSZMAND-OUKQBFOZSA-N. The full InChI is InChI=1S/C25H29N3O4/c29-24(13-12-21-8-6-11-23(19-21)28(31)32)26-16-5-4-7-20-14-17-27(18-15-20)25(30)22-9-2-1-3-10-22/h1-3,6,8-13,19-20H,4-5,7,14-18H2,(H,26,29)/b13-12+.
What are the key properties of (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide?
(E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide has a molecular weight of 435.52 g/mol, XLogP of 4.45, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[4-(1-benzoylpiperidin-4-yl)butyl]-3-(3-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 52915387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).