N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide

C22H24N4O4 — CID 55868764

IUPACN-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
SMILESCC(NC(=O)C=Cc1ccccc1)C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C22H24N4O4/c1-15(26-20(28)12-9-16-5-3-2-4-6-16)21(29)24-13-17-7-10-18(11-8-17)22(30)25-14-19(23)27/h2-12,15H,13-14H2,1H3,(H2,23,27)(H,24,29)(H,25,30)(H,26,28)
InChIKeyDRNHBFFDXYNWPQ-UHFFFAOYSA-N
MW408.46 g/mol
LogP0.74
Rot. Bonds9

About N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide

N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide (PubChem CID 55868764) has the molecular formula C22H24N4O4 and a molecular weight of 408.46 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
PubChem CID55868764
Molecular FormulaC22H24N4O4
Molecular Weight408.46 g/mol
Exact Mass408.18
IUPAC NameN-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide
SMILESCC(NC(=O)C=Cc1ccccc1)C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1
InChIInChI=1S/C22H24N4O4/c1-15(26-20(28)12-9-16-5-3-2-4-6-16)21(29)24-13-17-7-10-18(11-8-17)22(30)25-14-19(23)27/h2-12,15H,13-14H2,1H3,(H2,23,27)(H,24,29)(H,25,30)(H,26,28)
InChIKeyDRNHBFFDXYNWPQ-UHFFFAOYSA-N
XLogP0.74
TPSA130.39 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.46
LogP ≤ 50.74
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[[4-(dimethylamino)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51221756
N-(2-amino-2-oxoethyl)-4-[[[(E)-3-[4-(methylcarbamoyl)phenyl]prop-2-enoyl]amino]methyl]benzamide
CID 46494292
N-[[2-(hydroxymethyl)phenyl]methyl]-2-(3-phenylprop-2-enoylamino)propanamide
CID 110908948
4-methyl-N-[3-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]phenyl]benzamide
CID 55946553
N-[(3-chlorophenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51163645
N-[(6-methoxy-3-pyridinyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51306230
N-(2-hydroxyethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 110877634
N-[(4-methoxyphenyl)methyl]-2-[[(E)-3-(4-methoxyphenyl)prop-2-enoyl]amino]propanamide
CID 18162307
(2S)-N-(1,3-benzodioxol-5-ylmethyl)-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9035778
N-[[4-(2-oxopyrrolidin-1-yl)phenyl]methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 51239198
N-[1-[[4-[(2-amino-2-oxoethyl)carbamoyl]phenyl]methylamino]-3-methyl-1-oxobutan-2-yl]-2-methylbenzamide
CID 46494312
(2S)-N-[(2-methoxyphenyl)methyl]-2-[[(E)-3-phenylprop-2-enoyl]amino]propanamide
CID 9270227

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide (CID 55868764) is N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide is CC(NC(=O)C=Cc1ccccc1)C(=O)NCc1ccc(C(=O)NCC(N)=O)cc1.
What is the InChIKey of N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide?
The InChIKey is DRNHBFFDXYNWPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N4O4/c1-15(26-20(28)12-9-16-5-3-2-4-6-16)21(29)24-13-17-7-10-18(11-8-17)22(30)25-14-19(23)27/h2-12,15H,13-14H2,1H3,(H2,23,27)(H,24,29)(H,25,30)(H,26,28).
What are the key properties of N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide?
N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide has a molecular weight of 408.46 g/mol, XLogP of 0.74, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-4-[[2-(3-phenylprop-2-enoylamino)propanoylamino]methyl]benzamide is sourced from PubChem (CID 55868764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).