N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

C18H25ClN2O2 — CID 18859954

IUPACN-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCCN(CC)C(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)C(C)(C)C
InChIInChI=1S/C18H25ClN2O2/c1-6-21(7-2)16(22)15(20-17(23)18(3,4)5)12-13-8-10-14(19)11-9-13/h8-12H,6-7H2,1-5H3,(H,20,23)/b15-12+
InChIKeyJFWWRPYZBSXWMU-NTCAYCPXSA-N
MW336.86 g/mol
LogP3.71
Rot. Bonds5

About N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide

N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (PubChem CID 18859954) has the molecular formula C18H25ClN2O2 and a molecular weight of 336.86 g/mol. Its IUPAC name is N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
PubChem CID18859954
Molecular FormulaC18H25ClN2O2
Molecular Weight336.86 g/mol
Exact Mass336.16
IUPAC NameN-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
SMILESCCN(CC)C(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)C(C)(C)C
InChIInChI=1S/C18H25ClN2O2/c1-6-21(7-2)16(22)15(20-17(23)18(3,4)5)12-13-8-10-14(19)11-9-13/h8-12H,6-7H2,1-5H3,(H,20,23)/b15-12+
InChIKeyJFWWRPYZBSXWMU-NTCAYCPXSA-N
XLogP3.71
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.86
LogP ≤ 53.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-butoxy-N-[1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 2907608
4-chloro-N-[3-(diethylamino)-1-(furan-2-yl)-3-oxoprop-1-en-2-yl]benzamide
CID 3708482
N-[(E)-1-(4-chlorophenyl)-3-(3-nitroanilino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18859974
(E)-4-(4-chlorophenyl)-2,2,3-trimethylbut-3-enoic acid
CID 5384034
(Z)-4-(4-chlorophenyl)-2,2,3-trimethylbut-3-enoic acid
CID 98061190
2-(4-chlorophenyl)-N,N-diethyl-2-oxoacetamide
CID 11310994
(2Z)-2-[(4-chlorophenyl)methylidene]-3,3-dimethylbutanoic acid
CID 115042918
N-[3-(tert-butylamino)-1-(4-chlorophenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 131865656
3-[2-(4-chlorophenyl)-2-methylpropyl]-1,1-diethylurea
CID 60547202
N-[(E)-1-(2,6-dichlorophenyl)-3-(dicyclohexylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide
CID 18860073
(Z)-2-chloro-N,N-diethyl-3-(4-methoxyphenyl)prop-2-enamide
CID 24805939
methyl 2-[[(E)-3-(4-chlorophenyl)prop-2-enoyl]-ethylamino]acetate
CID 54979370

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The IUPAC name of N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide (CID 18859954) is N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is CCN(CC)C(=O)/C(=C\c1ccc(Cl)cc1)NC(=O)C(C)(C)C.
What is the InChIKey of N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
The InChIKey is JFWWRPYZBSXWMU-NTCAYCPXSA-N. The full InChI is InChI=1S/C18H25ClN2O2/c1-6-21(7-2)16(22)15(20-17(23)18(3,4)5)12-13-8-10-14(19)11-9-13/h8-12H,6-7H2,1-5H3,(H,20,23)/b15-12+.
What are the key properties of N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide?
N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide has a molecular weight of 336.86 g/mol, XLogP of 3.71, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-chlorophenyl)-3-(diethylamino)-3-oxoprop-1-en-2-yl]-2,2-dimethylpropanamide is sourced from PubChem (CID 18859954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).