N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide

C32H36N4O3 — CID 54253461

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C=Cc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1
InChIInChI=1S/C32H36N4O3/c1-2-35-18-20-36(21-19-35)23-26-14-12-24(13-15-26)16-17-27-10-6-7-11-28(27)32(39)34-29(30(37)31(33)38)22-25-8-4-3-5-9-25/h3-17,29H,2,18-23H2,1H3,(H2,33,38)(H,34,39)
InChIKeyQYJOKHBHRQCQFU-UHFFFAOYSA-N
MW524.67 g/mol
LogP3.39
Rot. Bonds11

About N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide (PubChem CID 54253461) has the molecular formula C32H36N4O3 and a molecular weight of 524.67 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
PubChem CID54253461
Molecular FormulaC32H36N4O3
Molecular Weight524.67 g/mol
Exact Mass524.28
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
SMILESCCN1CCN(Cc2ccc(C=Cc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1
InChIInChI=1S/C32H36N4O3/c1-2-35-18-20-36(21-19-35)23-26-14-12-24(13-15-26)16-17-27-10-6-7-11-28(27)32(39)34-29(30(37)31(33)38)22-25-8-4-3-5-9-25/h3-17,29H,2,18-23H2,1H3,(H2,33,38)(H,34,39)
InChIKeyQYJOKHBHRQCQFU-UHFFFAOYSA-N
XLogP3.39
TPSA95.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.67
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 70163714
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide
CID 23513618
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]ethenyl]benzamide;methanesulfonic acid
CID 173054148
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[[propan-2-yl(propyl)amino]methyl]phenyl]ethenyl]benzamide
CID 54471367
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide
CID 66996094
N-[1-(benzenesulfonamido)-2-oxoheptan-3-yl]-2-[2-[4-(piperidin-1-ylmethyl)phenyl]ethenyl]benzamide
CID 70166026
N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide
CID 70163286
N-(1-amino-1,2-dioxoheptan-3-yl)-2-[2-[4-[[cyclohexyl(methyl)amino]methyl]phenyl]ethenyl]benzamide
CID 66996710
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-(4-methylphenyl)ethenyl]pyridine-3-carboxamide;N-ethylethanamine
CID 67215511
3-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-methylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 159818904
N-[(2S)-4-amino-3,4-dioxo-1-phenylbutan-2-yl]-2-phenylbenzamide
CID 54553924
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-bromobenzamide
CID 162475674

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
The IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide (CID 54253461) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide is CCN1CCN(Cc2ccc(C=Cc3ccccc3C(=O)NC(Cc3ccccc3)C(=O)C(N)=O)cc2)CC1.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
The InChIKey is QYJOKHBHRQCQFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H36N4O3/c1-2-35-18-20-36(21-19-35)23-26-14-12-24(13-15-26)16-17-27-10-6-7-11-28(27)32(39)34-29(30(37)31(33)38)22-25-8-4-3-5-9-25/h3-17,29H,2,18-23H2,1H3,(H2,33,38)(H,34,39).
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide has a molecular weight of 524.67 g/mol, XLogP of 3.39, 11 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 54253461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).