N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

C23H27N3O3 — CID 6248371

IUPACN-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C23H27N3O3/c1-26(2)19-12-10-17(11-13-19)15-21(23(28)24-16-20-9-6-14-29-20)25-22(27)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,20H,6,9,14,16H2,1-2H3,(H,24,28)(H,25,27)/b21-15+
InChIKeyOAJDWHCGYIRDMW-RCCKNPSSSA-N
MW393.49 g/mol
LogP2.82
Rot. Bonds7

About N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide

N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (PubChem CID 6248371) has the molecular formula C23H27N3O3 and a molecular weight of 393.49 g/mol. Its IUPAC name is N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
PubChem CID6248371
Molecular FormulaC23H27N3O3
Molecular Weight393.49 g/mol
Exact Mass393.21
IUPAC NameN-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
SMILESCN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC2CCCO2)cc1
InChIInChI=1S/C23H27N3O3/c1-26(2)19-12-10-17(11-13-19)15-21(23(28)24-16-20-9-6-14-29-20)25-22(27)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,20H,6,9,14,16H2,1-2H3,(H,24,28)(H,25,27)/b21-15+
InChIKeyOAJDWHCGYIRDMW-RCCKNPSSSA-N
XLogP2.82
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

4-methoxy-N-[3-oxo-3-(oxolan-2-ylmethylamino)-1-phenylprop-1-en-2-yl]benzamide
CID 3118593
4-methoxy-N-[(E)-1-[4-[2-(2-methoxyphenoxy)ethoxy]phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5349611
N-[(Z)-1-[5-(4-methylphenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 5292556
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 3093528
2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
N-[1-[5-(2-chlorophenyl)furan-2-yl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 2873599
(E)-3-(4-methoxyphenyl)-N-[[(2S)-oxolan-2-yl]methyl]-2-phenylprop-2-enamide
CID 1121502
N'-[4-(dimethylamino)phenyl]-N-[[(2S)-oxolan-2-yl]methyl]oxamide
CID 7585533
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
4-methyl-N-[(Z)-1-(3-nitrophenyl)-3-oxo-3-[[(2R)-oxolan-2-yl]methylamino]prop-1-en-2-yl]benzamide
CID 7909608
N'-[2-(dimethylamino)phenyl]-N-(oxolan-2-ylmethyl)oxamide
CID 86995334

Frequently Asked Questions

What is the IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide (CID 6248371) is N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is CN(C)c1ccc(/C=C(/NC(=O)c2ccccc2)C(=O)NCC2CCCO2)cc1.
What is the InChIKey of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
The InChIKey is OAJDWHCGYIRDMW-RCCKNPSSSA-N. The full InChI is InChI=1S/C23H27N3O3/c1-26(2)19-12-10-17(11-13-19)15-21(23(28)24-16-20-9-6-14-29-20)25-22(27)18-7-4-3-5-8-18/h3-5,7-8,10-13,15,20H,6,9,14,16H2,1-2H3,(H,24,28)(H,25,27)/b21-15+.
What are the key properties of N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide?
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide has a molecular weight of 393.49 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 6248371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).