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

C31H35N3O3 — CID 23513618

IUPACN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide
SMILESCCN(Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1)C(C)C
InChIInChI=1S/C31H35N3O3/c1-4-34(22(2)3)21-25-16-14-23(15-17-25)18-19-26-12-8-9-13-27(26)31(37)33-28(29(35)30(32)36)20-24-10-6-5-7-11-24/h5-19,22,28H,4,20-21H2,1-3H3,(H2,32,36)(H,33,37)/b19-18+
InChIKeyRUZGBJZMBWYVHF-VHEBQXMUSA-N
MW497.64 g/mol
LogP4.48
Rot. Bonds12

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

N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide (PubChem CID 23513618) has the molecular formula C31H35N3O3 and a molecular weight of 497.64 g/mol. Its IUPAC name is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide.

Molecular Properties

Compound NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide
PubChem CID23513618
Molecular FormulaC31H35N3O3
Molecular Weight497.64 g/mol
Exact Mass497.27
IUPAC NameN-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide
SMILESCCN(Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1)C(C)C
InChIInChI=1S/C31H35N3O3/c1-4-34(22(2)3)21-25-16-14-23(15-17-25)18-19-26-12-8-9-13-27(26)31(37)33-28(29(35)30(32)36)20-24-10-6-5-7-11-24/h5-19,22,28H,4,20-21H2,1-3H3,(H2,32,36)(H,33,37)/b19-18+
InChIKeyRUZGBJZMBWYVHF-VHEBQXMUSA-N
XLogP4.48
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500497.64
LogP ≤ 54.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-(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-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 54253461
N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-(diethylaminomethyl)phenyl]ethenyl]benzamide
CID 70163286
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-(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
N-[(2S)-4-benzamido-3-oxo-1-phenylbutan-2-yl]-2-[2-[4-[(4-ethylpiperazin-1-yl)methyl]phenyl]ethenyl]benzamide
CID 70163714
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
N-(1-oxo-3-phenylpropan-2-yl)-2-[(E)-2-pyridin-4-ylethenyl]benzamide
CID 21190789
2-[(E)-2-(3,4-dimethoxyphenyl)ethenyl]-N-[(2S)-1-oxo-3-phenylpropan-2-yl]benzamide
CID 20666642
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[2-[4-(pyrrolidin-1-ylmethyl)phenyl]ethenyl]pyridine-3-carboxamide
CID 66996094

Frequently Asked Questions

What is the IUPAC name of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide?
The IUPAC name of 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) is N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide.
What is the SMILES notation for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide?
The canonical SMILES for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide is CCN(Cc1ccc(/C=C/c2ccccc2C(=O)NC(Cc2ccccc2)C(=O)C(N)=O)cc1)C(C)C.
What is the InChIKey of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide?
The InChIKey is RUZGBJZMBWYVHF-VHEBQXMUSA-N. The full InChI is InChI=1S/C31H35N3O3/c1-4-34(22(2)3)21-25-16-14-23(15-17-25)18-19-26-12-8-9-13-27(26)31(37)33-28(29(35)30(32)36)20-24-10-6-5-7-11-24/h5-19,22,28H,4,20-21H2,1-3H3,(H2,32,36)(H,33,37)/b19-18+.
What are the key properties of N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide?
N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide has a molecular weight of 497.64 g/mol, XLogP of 4.48, 12 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-amino-3,4-dioxo-1-phenylbutan-2-yl)-2-[(E)-2-[4-[[ethyl(propan-2-yl)amino]methyl]phenyl]ethenyl]benzamide is sourced from PubChem (CID 23513618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).