N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide

C20H21N3O3 — CID 166413861

IUPACN-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(CCC(N)=O)cc2)cc1
InChIInChI=1S/C20H21N3O3/c1-3-19(25)23(2)17-11-7-15(8-12-17)20(26)22-16-9-4-14(5-10-16)6-13-18(21)24/h3-5,7-12H,1,6,13H2,2H3,(H2,21,24)(H,22,26)
InChIKeyBDYXGTZKJYLKLY-UHFFFAOYSA-N
MW351.41 g/mol
LogP2.51
Rot. Bonds7

About N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide

N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide (PubChem CID 166413861) has the molecular formula C20H21N3O3 and a molecular weight of 351.41 g/mol. Its IUPAC name is N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide.

Molecular Properties

Compound NameN-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide
PubChem CID166413861
Molecular FormulaC20H21N3O3
Molecular Weight351.41 g/mol
Exact Mass351.16
IUPAC NameN-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide
SMILESC=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(CCC(N)=O)cc2)cc1
InChIInChI=1S/C20H21N3O3/c1-3-19(25)23(2)17-11-7-15(8-12-17)20(26)22-16-9-4-14(5-10-16)6-13-18(21)24/h3-5,7-12H,1,6,13H2,2H3,(H2,21,24)(H,22,26)
InChIKeyBDYXGTZKJYLKLY-UHFFFAOYSA-N
XLogP2.51
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.41
LogP ≤ 52.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-5-[[4-[methyl(prop-2-enoyl)amino]benzoyl]amino]benzamide
CID 166414265
N-(2,3-dimethylquinoxalin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413609
4-[methyl(prop-2-enoyl)amino]-N-[4-(2-methyl-1,3-thiazol-4-yl)phenyl]benzamide
CID 166413633
N-(3-cyano-4-methoxyphenyl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 167804046
N-(1,3-benzothiazol-5-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413965
N-[(2S)-1-amino-3-methyl-1-oxobutan-2-yl]-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413722
4-[3-[4-(dimethylamino)anilino]-3-oxopropyl]-N-hydroxybenzamide
CID 142672672
4-(chloromethyl)-N-[4-(dimethylamino)phenyl]benzamide
CID 43617033
N-[4-(bromomethyl)phenyl]-4-(dimethylamino)benzamide
CID 114310879
4-[methyl(prop-2-enoyl)amino]-N-(2-oxo-1,3,4,5-tetrahydro-1-benzazepin-7-yl)benzamide
CID 166413864
N-(3-methyl-2-oxo-1,4-dihydroquinazolin-6-yl)-4-[methyl(prop-2-enoyl)amino]benzamide
CID 166413998
4-N-[4-[2-[acetyl(methyl)amino]ethyl]phenyl]-1-N-[2-[4-[acetyl(methyl)amino]phenyl]ethyl]benzene-1,4-dicarboxamide
CID 169262506

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The IUPAC name of N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide (CID 166413861) is N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide.
What is the SMILES notation for N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The canonical SMILES for N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide is C=CC(=O)N(C)c1ccc(C(=O)Nc2ccc(CCC(N)=O)cc2)cc1.
What is the InChIKey of N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
The InChIKey is BDYXGTZKJYLKLY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21N3O3/c1-3-19(25)23(2)17-11-7-15(8-12-17)20(26)22-16-9-4-14(5-10-16)6-13-18(21)24/h3-5,7-12H,1,6,13H2,2H3,(H2,21,24)(H,22,26).
What are the key properties of N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide?
N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide has a molecular weight of 351.41 g/mol, XLogP of 2.51, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-amino-3-oxopropyl)phenyl]-4-[methyl(prop-2-enoyl)amino]benzamide is sourced from PubChem (CID 166413861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).