(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide

C21H23N3O3 — CID 55462346

IUPAC(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H23N3O3/c25-21(12-11-17-7-6-10-19(15-17)24(26)27)22-16-20(23-13-4-5-14-23)18-8-2-1-3-9-18/h1-3,6-12,15,20H,4-5,13-14,16H2,(H,22,25)/b12-11+
InChIKeyHWVONLLETPIYMV-VAWYXSNFSA-N
MW365.43 g/mol
LogP3.56
Rot. Bonds7

About (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide

(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide (PubChem CID 55462346) has the molecular formula C21H23N3O3 and a molecular weight of 365.43 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
PubChem CID55462346
Molecular FormulaC21H23N3O3
Molecular Weight365.43 g/mol
Exact Mass365.17
IUPAC Name(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
SMILESO=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC(c1ccccc1)N1CCCC1
InChIInChI=1S/C21H23N3O3/c25-21(12-11-17-7-6-10-19(15-17)24(26)27)22-16-20(23-13-4-5-14-23)18-8-2-1-3-9-18/h1-3,6-12,15,20H,4-5,13-14,16H2,(H,22,25)/b12-11+
InChIKeyHWVONLLETPIYMV-VAWYXSNFSA-N
XLogP3.56
TPSA75.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.43
LogP ≤ 53.56
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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'}

Analyze (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(E)-3-(3-fluorophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46649542
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)-3-(3-nitrophenyl)-N-prop-2-ynylprop-2-enamide
CID 27896773
(E)-3-(1-phenylpyrazol-4-yl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 42923712
(E)-3-(3-nitrophenyl)-N-(2,2,2-trifluoroethyl)prop-2-enamide
CID 43008648
(E)-3-(3-nitrophenyl)-N-piperidin-1-ylsulfonylprop-2-enamide
CID 60562890
(E)-3-[4-(cyanomethoxy)phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 78778186
(E)-3-[3-[(2-methyl-1,3-thiazol-4-yl)methoxy]phenyl]-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide
CID 46493607
(E)-N-[4-(4-benzhydrylpiperazin-1-yl)sulfonylphenyl]-3-(3-nitrophenyl)prop-2-enamide
CID 17176017
(E)-N-(2-tert-butylsulfanylethyl)-3-(3-nitrophenyl)prop-2-enamide
CID 2283739
(E)-N-(2-bromoprop-2-enyl)-3-(3-nitrophenyl)prop-2-enamide
CID 47439285

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide (CID 55462346) is (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide is O=C(/C=C/c1cccc([N+](=O)[O-])c1)NCC(c1ccccc1)N1CCCC1.
What is the InChIKey of (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
The InChIKey is HWVONLLETPIYMV-VAWYXSNFSA-N. The full InChI is InChI=1S/C21H23N3O3/c25-21(12-11-17-7-6-10-19(15-17)24(26)27)22-16-20(23-13-4-5-14-23)18-8-2-1-3-9-18/h1-3,6-12,15,20H,4-5,13-14,16H2,(H,22,25)/b12-11+.
What are the key properties of (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide?
(E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide has a molecular weight of 365.43 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)-N-(2-phenyl-2-pyrrolidin-1-ylethyl)prop-2-enamide is sourced from PubChem (CID 55462346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).