N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

C20H21ClN2O2 — CID 131865656

IUPACN-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)(C)NC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H21ClN2O2/c1-20(2,3)23-19(25)17(13-14-9-11-16(21)12-10-14)22-18(24)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,22,24)(H,23,25)
InChIKeyRHMVCTDYUDFARL-UHFFFAOYSA-N
MW356.85 g/mol
LogP4.03
Rot. Bonds4

About N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide

N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 131865656) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID131865656
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)(C)NC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C20H21ClN2O2/c1-20(2,3)23-19(25)17(13-14-9-11-16(21)12-10-14)22-18(24)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,22,24)(H,23,25)
InChIKeyRHMVCTDYUDFARL-UHFFFAOYSA-N
XLogP4.03
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.85
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6021770
N-[(Z)-3-(4-chloroanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6511350
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[(Z)-1-(4-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 53329743
N-[(Z)-3-(3-chloro-5-methylanilino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 53329742
3-[[(Z)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propanoate
CID 7290554
3-[[(E)-2-benzamido-3-(4-chlorophenyl)prop-2-enoyl]amino]propyl-dimethylazanium
CID 7263753
N-[(Z)-1-(4-chlorophenyl)-3-[(2E)-2-[1-(4-hydroxyphenyl)ethylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135459475
N-[3-(4-chloroanilino)-3-oxo-1-phenylprop-1-en-2-yl]-4-methylbenzamide
CID 4553025
N-[(Z)-3-(4-chloroanilino)-3-oxo-1-pyridin-4-ylprop-1-en-2-yl]benzamide
CID 20831594
N-[(Z)-3-(2-tert-butylhydrazinyl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 6513226
N-[(E)-3-(4-chloroanilino)-1-(4-ethoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6371335

Frequently Asked Questions

What is the IUPAC name of N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 131865656) is N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(C)(C)NC(=O)C(=Cc1ccc(Cl)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is RHMVCTDYUDFARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-20(2,3)23-19(25)17(13-14-9-11-16(21)12-10-14)22-18(24)15-7-5-4-6-8-15/h4-13H,1-3H3,(H,22,24)(H,23,25).
What are the key properties of N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 356.85 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 131865656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).