4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

C23H25N3O4 — CID 1015750

IUPAC4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H25N3O4/c1-16-3-7-19(8-4-16)22(27)24-21(23(28)25-13-11-17(2)12-14-25)15-18-5-9-20(10-6-18)26(29)30/h3-10,15,17H,11-14H2,1-2H3,(H,24,27)
InChIKeyPYXFAOVUXPHFCO-UHFFFAOYSA-N
MW407.47 g/mol
LogP3.93
Rot. Bonds5

About 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide

4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 1015750) has the molecular formula C23H25N3O4 and a molecular weight of 407.47 g/mol. Its IUPAC name is 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound Name4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID1015750
Molecular FormulaC23H25N3O4
Molecular Weight407.47 g/mol
Exact Mass407.18
IUPAC Name4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCC(C)CC2)cc1
InChIInChI=1S/C23H25N3O4/c1-16-3-7-19(8-4-16)22(27)24-21(23(28)25-13-11-17(2)12-14-25)15-18-5-9-20(10-6-18)26(29)30/h3-10,15,17H,11-14H2,1-2H3,(H,24,27)
InChIKeyPYXFAOVUXPHFCO-UHFFFAOYSA-N
XLogP3.93
TPSA92.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.47
LogP ≤ 53.93
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

N-[(E)-1-(4-chlorophenyl)-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 2302588
N-[1-(4-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 3104315
N-[(E)-1-(4-bromophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 1100517
N-[3-(4-methylpiperidin-1-yl)-3-oxo-1-phenylprop-1-en-2-yl]benzamide
CID 680553
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]benzamide
CID 2063516
N-[(Z)-3-(4-methylpiperazin-4-ium-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 7405920
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(4-methylpiperidin-1-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 6385621
3,4-dimethoxy-N-[3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 2875707
4-methyl-N-[3-morpholin-4-yl-1-[5-(4-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 1087351
N-[(Z)-1-(2-chlorophenyl)-3-oxo-3-piperidin-1-ylprop-1-en-2-yl]-4-nitrobenzamide
CID 5440631
2-chloro-N-[(Z)-3-(4-methylpiperazin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 5337304
1-(4-methylphenyl)-2-(4-methylpiperidin-1-yl)ethane-1,2-dione
CID 82118297

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 1015750) is 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is Cc1ccc(C(=O)NC(=Cc2ccc([N+](=O)[O-])cc2)C(=O)N2CCC(C)CC2)cc1.
What is the InChIKey of 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is PYXFAOVUXPHFCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4/c1-16-3-7-19(8-4-16)22(27)24-21(23(28)25-13-11-17(2)12-14-25)15-18-5-9-20(10-6-18)26(29)30/h3-10,15,17H,11-14H2,1-2H3,(H,24,27).
What are the key properties of 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide?
4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 407.47 g/mol, XLogP of 3.93, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[3-(4-methylpiperidin-1-yl)-1-(4-nitrophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 1015750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).