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

C21H23N3O2 — CID 3093528

IUPACN-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1ccc(N(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-4-14-22-21(26)19(23-20(25)17-8-6-5-7-9-17)15-16-10-12-18(13-11-16)24(2)3/h4-13,15H,1,14H2,2-3H3,(H,22,26)(H,23,25)
InChIKeyVSSCDEHNHPSMDM-UHFFFAOYSA-N
MW349.43 g/mol
LogP2.83
Rot. Bonds7

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

N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (PubChem CID 3093528) has the molecular formula C21H23N3O2 and a molecular weight of 349.43 g/mol. Its IUPAC name is N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.

Molecular Properties

Compound NameN-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
PubChem CID3093528
Molecular FormulaC21H23N3O2
Molecular Weight349.43 g/mol
Exact Mass349.18
IUPAC NameN-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
SMILESC=CCNC(=O)C(=Cc1ccc(N(C)C)cc1)NC(=O)c1ccccc1
InChIInChI=1S/C21H23N3O2/c1-4-14-22-21(26)19(23-20(25)17-8-6-5-7-9-17)15-16-10-12-18(13-11-16)24(2)3/h4-13,15H,1,14H2,2-3H3,(H,22,26)(H,23,25)
InChIKeyVSSCDEHNHPSMDM-UHFFFAOYSA-N
XLogP2.83
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[[(E)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]acetate
CID 7032257
N-[1-[4-(dimethylamino)phenyl]-3-(hexylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 3648747
N-[(E)-1-[4-(dimethylamino)phenyl]-3-(furan-2-ylmethylamino)-3-oxoprop-1-en-2-yl]benzamide
CID 1097351
N-[(Z)-3-(4-chloroanilino)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 2193641
N-[(Z)-3-(2-tert-butylhydrazinyl)-1-[4-(dimethylamino)phenyl]-3-oxoprop-1-en-2-yl]benzamide
CID 6513226
N-[1-[4-(dimethylamino)phenyl]-3-[2-[[4-(dipropylamino)phenyl]methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 3892833
2-[[(Z)-2-benzamido-3-[4-(dimethylamino)phenyl]prop-2-enoyl]amino]butanedioic acid
CID 6109488
N-[(E)-1-[4-(dimethylamino)phenyl]-3-oxo-3-(oxolan-2-ylmethylamino)prop-1-en-2-yl]benzamide
CID 6248371
N-[(Z)-1-naphthalen-1-yl-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide
CID 20834582
N-[3-oxo-3-(prop-2-enylamino)-1-(1H-pyrrol-2-yl)prop-1-en-2-yl]benzamide
CID 78414565
N-[1-[4-(dimethylamino)phenyl]-3-(2-methoxyanilino)-3-oxoprop-1-en-2-yl]benzamide
CID 2840797
N-[1-[4-(dimethylamino)phenyl]-3-[(2E)-2-[(2-hydroxyphenyl)methylidene]hydrazinyl]-3-oxoprop-1-en-2-yl]benzamide
CID 135684223

Frequently Asked Questions

What is the IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The IUPAC name of N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide (CID 3093528) is N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide.
What is the SMILES notation for N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The canonical SMILES for N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is C=CCNC(=O)C(=Cc1ccc(N(C)C)cc1)NC(=O)c1ccccc1.
What is the InChIKey of N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
The InChIKey is VSSCDEHNHPSMDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O2/c1-4-14-22-21(26)19(23-20(25)17-8-6-5-7-9-17)15-16-10-12-18(13-11-16)24(2)3/h4-13,15H,1,14H2,2-3H3,(H,22,26)(H,23,25).
What are the key properties of N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide?
N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide has a molecular weight of 349.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[4-(dimethylamino)phenyl]-3-oxo-3-(prop-2-enylamino)prop-1-en-2-yl]benzamide is sourced from PubChem (CID 3093528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).