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

C20H21ClN2O2 — CID 6021770

IUPACN-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)(C)NC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C20H21ClN2O2/c1-20(2,3)23-19(25)17(13-15-11-7-8-12-16(15)21)22-18(24)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,22,24)(H,23,25)/b17-13+
InChIKeyXXUCVPLAXSSSGH-GHRIWEEISA-N
MW356.85 g/mol
LogP4.03
Rot. Bonds4

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

N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 6021770) has the molecular formula C20H21ClN2O2 and a molecular weight of 356.85 g/mol. Its IUPAC name is N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID6021770
Molecular FormulaC20H21ClN2O2
Molecular Weight356.85 g/mol
Exact Mass356.13
IUPAC NameN-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
SMILESCC(C)(C)NC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1
InChIInChI=1S/C20H21ClN2O2/c1-20(2,3)23-19(25)17(13-15-11-7-8-12-16(15)21)22-18(24)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,22,24)(H,23,25)/b17-13+
InChIKeyXXUCVPLAXSSSGH-GHRIWEEISA-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-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 131865656
N-[1-(2-chlorophenyl)-3-(2-methylanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1351912
N-[1-(2-chlorophenyl)-3-(4-fluoroanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 1223290
N-[3-(benzylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 1189200
N-[3-(4-bromoanilino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]-4-methylbenzamide
CID 4015471
N-[(Z)-1-(2-chlorophenyl)-3-[4-[(E)-3-(2-methoxyphenyl)prop-2-enoyl]anilino]-3-oxoprop-1-en-2-yl]benzamide
CID 22786910
N-[(Z)-3-[4-[1-(4-chloroanilino)-1-oxopropan-2-yl]sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 21383924
(E)-2-benzamido-3-(2,4-dichlorophenyl)prop-2-enoic acid
CID 6209843
N-[3-(tert-butylamino)-1-[5-(3-nitrophenyl)furan-2-yl]-3-oxoprop-1-en-2-yl]benzamide
CID 3095852
N-[(E)-3-[3-(2-anilino-2-oxoethyl)sulfanylanilino]-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 19305379
(E)-2-benzamidobut-2-enoic acid
CID 15472529
4-[[2-[4-[[(Z)-2-benzamido-3-(2-chlorophenyl)prop-2-enoyl]amino]phenyl]sulfanyl-2-phenylacetyl]amino]benzoic acid
CID 21384112

Frequently Asked Questions

What is the IUPAC name of N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide (CID 6021770) is N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is CC(C)(C)NC(=O)/C(=C\c1ccccc1Cl)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is XXUCVPLAXSSSGH-GHRIWEEISA-N. The full InChI is InChI=1S/C20H21ClN2O2/c1-20(2,3)23-19(25)17(13-15-11-7-8-12-16(15)21)22-18(24)14-9-5-4-6-10-14/h4-13H,1-3H3,(H,22,24)(H,23,25)/b17-13+.
What are the key properties of N-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-3-(tert-butylamino)-1-(2-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-[(E)-3-(tert-butylamino)-1-(2-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 6021770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).