(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide

C24H27N3O4 — CID 60534867

IUPAC(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O4/c1-16-12-17(2)15-26(14-16)24(29)20-8-4-18(3)22(13-20)25-23(28)11-7-19-5-9-21(10-6-19)27(30)31/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,25,28)/b11-7+
InChIKeyWNIPSFMZZYYUNC-YRNVUSSQSA-N
MW421.50 g/mol
LogP4.67
Rot. Bonds5

About (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide

(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide (PubChem CID 60534867) has the molecular formula C24H27N3O4 and a molecular weight of 421.50 g/mol. Its IUPAC name is (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide
PubChem CID60534867
Molecular FormulaC24H27N3O4
Molecular Weight421.50 g/mol
Exact Mass421.20
IUPAC Name(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide
SMILESCc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C24H27N3O4/c1-16-12-17(2)15-26(14-16)24(29)20-8-4-18(3)22(13-20)25-23(28)11-7-19-5-9-21(10-6-19)27(30)31/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,25,28)/b11-7+
InChIKeyWNIPSFMZZYYUNC-YRNVUSSQSA-N
XLogP4.67
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.50
LogP ≤ 54.67
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'}

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Related Compounds

(E)-3-(2-cyanophenyl)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
CID 55896014
N-(2-methyl-5-nitrophenyl)-3-(4-nitrophenyl)prop-2-enamide
CID 5053841
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-methyl-4-nitrobenzamide
CID 60534600
(E)-N-(2-methyl-5-nitrophenyl)-3-(4-methylphenyl)prop-2-enamide
CID 897528
3-(4-chlorophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 898455
(E)-3-(4-aminophenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 84553779
N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-2-methyl-3-nitrobenzamide
CID 60534688
3-(4-tert-butylphenyl)-N-(2-methyl-5-nitrophenyl)prop-2-enamide
CID 805453
(3S)-N-[5-[(3R,5R)-3,5-dimethylpiperidine-1-carbonyl]-2-methylphenyl]pyrrolidine-3-carboxamide
CID 124889380
4-hydroxy-3-[[(E)-3-(4-nitrophenyl)prop-2-enoyl]amino]benzoic acid
CID 108730194
(3,5-dimethylpiperidin-1-yl)-(3-methyl-4-nitrophenyl)methanone
CID 2857981
(E)-3-[1-(2-cyanoethyl)indol-3-yl]-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]prop-2-enamide
CID 60534687

Frequently Asked Questions

What is the IUPAC name of (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide?
The IUPAC name of (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide (CID 60534867) is (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide.
What is the SMILES notation for (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide?
The canonical SMILES for (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide is Cc1ccc(C(=O)N2CC(C)CC(C)C2)cc1NC(=O)/C=C/c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide?
The InChIKey is WNIPSFMZZYYUNC-YRNVUSSQSA-N. The full InChI is InChI=1S/C24H27N3O4/c1-16-12-17(2)15-26(14-16)24(29)20-8-4-18(3)22(13-20)25-23(28)11-7-19-5-9-21(10-6-19)27(30)31/h4-11,13,16-17H,12,14-15H2,1-3H3,(H,25,28)/b11-7+.
What are the key properties of (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide?
(E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide has a molecular weight of 421.50 g/mol, XLogP of 4.67, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[5-(3,5-dimethylpiperidine-1-carbonyl)-2-methylphenyl]-3-(4-nitrophenyl)prop-2-enamide is sourced from PubChem (CID 60534867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).