(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

C28H29N3O4 — CID 5471049

IUPAC(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N3O4/c32-27(15-14-23-8-7-13-26(22-23)31(33)34)30-18-16-29(17-19-30)20-21-35-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-15,22,28H,16-21H2/b15-14+
InChIKeyTVGBRPCVANGNIH-CCEZHUSRSA-N
MW471.56 g/mol
LogP4.56
Rot. Bonds9

About (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one

(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (PubChem CID 5471049) has the molecular formula C28H29N3O4 and a molecular weight of 471.56 g/mol. Its IUPAC name is (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.

Molecular Properties

Compound Name(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
PubChem CID5471049
Molecular FormulaC28H29N3O4
Molecular Weight471.56 g/mol
Exact Mass471.22
IUPAC Name(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1
InChIInChI=1S/C28H29N3O4/c32-27(15-14-23-8-7-13-26(22-23)31(33)34)30-18-16-29(17-19-30)20-21-35-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-15,22,28H,16-21H2/b15-14+
InChIKeyTVGBRPCVANGNIH-CCEZHUSRSA-N
XLogP4.56
TPSA75.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.56
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-Benzhydryl-3-(3-nitro-benzyloxy)-1-aza-bicyclo[2.2.2]octane
CID 19797429
(E)-1-[(3S,4R)-3-(hydroxymethyl)-4-phenylmethoxy-3,4-dihydro-1H-isoquinolin-2-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 118731760
(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one;(Z)-but-2-enedioic acid
CID 5471048
(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one;(Z)-but-2-enedioic acid
CID 5471050
(E)-1-[4-[2-[bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 5471054
1-(4-Fluorobenzoyl)-3-[(3-nitrophenyl)methoxy]piperidine
CID 46028925
1-Phenyl-2-(4-phenylpiperidin-1-yl)ethyl (e)-3-(4-nitrophenyl)acrylate
CID 167993397
1-[4-[2-[Bis(4-fluorophenyl)methoxy]ethyl]piperazin-1-yl]-3-(4-nitrophenyl)prop-2-en-1-one
CID 398231
(E)-3-(3-aminophenyl)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]prop-2-en-1-one
CID 5471051
[2-(4-Fluorophenyl)morpholin-4-yl]-(3-nitrophenyl)methanone
CID 46420141
(4-fluorophenyl)-[(3R)-3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
CID 93223618
(4-fluorophenyl)-[(3S)-3-[(3-nitrophenyl)methoxy]piperidin-1-yl]methanone
CID 93223619

Frequently Asked Questions

What is the IUPAC name of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The IUPAC name of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one (CID 5471049) is (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one.
What is the SMILES notation for (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The canonical SMILES for (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is O=C(/C=C/c1cccc([N+](=O)[O-])c1)N1CCN(CCOC(c2ccccc2)c2ccccc2)CC1.
What is the InChIKey of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
The InChIKey is TVGBRPCVANGNIH-CCEZHUSRSA-N. The full InChI is InChI=1S/C28H29N3O4/c32-27(15-14-23-8-7-13-26(22-23)31(33)34)30-18-16-29(17-19-30)20-21-35-28(24-9-3-1-4-10-24)25-11-5-2-6-12-25/h1-15,22,28H,16-21H2/b15-14+.
What are the key properties of (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one?
(E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one has a molecular weight of 471.56 g/mol, XLogP of 4.56, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-[4-(2-benzhydryloxyethyl)piperazin-1-yl]-3-(3-nitrophenyl)prop-2-en-1-one is sourced from PubChem (CID 5471049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).