N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide

C19H17N3O2 — CID 5369515

IUPACN-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)C(=O)/C(=C\c1ccc(C#N)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H17N3O2/c1-22(2)19(24)17(12-14-8-10-15(13-20)11-9-14)21-18(23)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,23)/b17-12+
InChIKeyDIFWYMKIQIFCHA-SFQUDFHCSA-N
MW319.36 g/mol
LogP2.42
Rot. Bonds4

About N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide

N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide (PubChem CID 5369515) has the molecular formula C19H17N3O2 and a molecular weight of 319.36 g/mol. Its IUPAC name is N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide
PubChem CID5369515
Molecular FormulaC19H17N3O2
Molecular Weight319.36 g/mol
Exact Mass319.13
IUPAC NameN-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide
SMILESCN(C)C(=O)/C(=C\c1ccc(C#N)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C19H17N3O2/c1-22(2)19(24)17(12-14-8-10-15(13-20)11-9-14)21-18(23)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,23)/b17-12+
InChIKeyDIFWYMKIQIFCHA-SFQUDFHCSA-N
XLogP2.42
TPSA73.20 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.36
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(E)-3-(dimethylamino)-1-(4-hydroxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 6244466
2-benzamido-3-(4-cyanophenyl)prop-2-enoic acid
CID 4769146
N-[3-(dimethylamino)-1-(4-methoxyphenyl)-3-oxoprop-1-en-2-yl]benzamide
CID 740454
(Z)-2-acetamido-N,N-dimethyl-3-phenylprop-2-enamide
CID 29278022
N-[(2E,4Z)-1-(dimethylamino)-1-oxo-5-phenylpenta-2,4-dien-2-yl]benzamide
CID 20831443
methyl N-[(E)-3-(dimethylamino)-3-oxo-1-phenylprop-1-en-2-yl]carbamate
CID 167060738
4-[(Z)-2-benzamido-2-carboxyethenyl]phenolate
CID 54712783
N-[(Z)-3-(dimethylamino)-3-oxo-1-(3-phenoxyphenyl)prop-1-en-2-yl]-4-methylbenzamide
CID 75408821
2-benzamido-3-(4-fluorophenyl)prop-2-enoic acid
CID 761263
4-[(E)-2-cyano-3-oxo-3-phenylprop-1-enyl]benzonitrile
CID 5388647
N-[1-[4-(2-bromophenoxy)phenyl]-3-[hydroxy(methyl)amino]-3-oxoprop-1-en-2-yl]benzamide
CID 76843425
N-[(Z)-1-(dimethylamino)-3-oxobut-1-en-2-yl]benzamide
CID 12030798

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide (CID 5369515) is N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide is CN(C)C(=O)/C(=C\c1ccc(C#N)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide?
The InChIKey is DIFWYMKIQIFCHA-SFQUDFHCSA-N. The full InChI is InChI=1S/C19H17N3O2/c1-22(2)19(24)17(12-14-8-10-15(13-20)11-9-14)21-18(23)16-6-4-3-5-7-16/h3-12H,1-2H3,(H,21,23)/b17-12+.
What are the key properties of N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide?
N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide has a molecular weight of 319.36 g/mol, XLogP of 2.42, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-(4-cyanophenyl)-3-(dimethylamino)-3-oxoprop-1-en-2-yl]benzamide is sourced from PubChem (CID 5369515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).