2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide

C21H22N4O4 — CID 46584862

IUPAC2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
SMILESO=C(CNC(=O)NCc1ccccc1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H22N4O4/c26-18(13-23-21(29)22-12-15-4-2-1-3-5-15)24-17-8-6-16(7-9-17)14-25-19(27)10-11-20(25)28/h1-9H,10-14H2,(H,24,26)(H2,22,23,29)
InChIKeyJCJDZGMCGIXQPU-UHFFFAOYSA-N
MW394.43 g/mol
LogP1.77
Rot. Bonds7

About 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide

2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide (PubChem CID 46584862) has the molecular formula C21H22N4O4 and a molecular weight of 394.43 g/mol. Its IUPAC name is 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide.

Molecular Properties

Compound Name2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
PubChem CID46584862
Molecular FormulaC21H22N4O4
Molecular Weight394.43 g/mol
Exact Mass394.16
IUPAC Name2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide
SMILESO=C(CNC(=O)NCc1ccccc1)Nc1ccc(CN2C(=O)CCC2=O)cc1
InChIInChI=1S/C21H22N4O4/c26-18(13-23-21(29)22-12-15-4-2-1-3-5-15)24-17-8-6-16(7-9-17)14-25-19(27)10-11-20(25)28/h1-9H,10-14H2,(H,24,26)(H2,22,23,29)
InChIKeyJCJDZGMCGIXQPU-UHFFFAOYSA-N
XLogP1.77
TPSA107.61 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.43
LogP ≤ 51.77
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(benzylcarbamoylamino)-N-(4-tert-butylphenyl)acetamide
CID 24559411
2-[(3-chlorophenyl)methylcarbamoylamino]-N-phenylacetamide
CID 110304605
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-(2-methoxyethylamino)acetamide
CID 119715536
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-(2-fluorophenyl)propanamide
CID 35343898
2-(benzylcarbamoylamino)-N-(3-chloro-4-methoxyphenyl)acetamide
CID 24559562
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylbut-2-enamide
CID 30804626
N-[2-[4-[(4-benzylpiperazin-1-yl)methyl]anilino]-2-oxoethyl]benzamide
CID 52681744
methyl 1-[2-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]anilino]-2-oxoethyl]indole-3-carboxylate
CID 30804609
(2S,3S)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methyl-2-phenylpentanamide
CID 51933857
N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-2-methylpropanamide
CID 35341089
2-[[2-(benzylcarbamoylamino)acetyl]amino]acetic acid
CID 61181658
2-[(4-fluorophenyl)methylcarbamoylamino]-N-[4-(phenylsulfamoyl)phenyl]acetamide
CID 24638119

Frequently Asked Questions

What is the IUPAC name of 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide?
The IUPAC name of 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide (CID 46584862) is 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide.
What is the SMILES notation for 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide?
The canonical SMILES for 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide is O=C(CNC(=O)NCc1ccccc1)Nc1ccc(CN2C(=O)CCC2=O)cc1.
What is the InChIKey of 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide?
The InChIKey is JCJDZGMCGIXQPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O4/c26-18(13-23-21(29)22-12-15-4-2-1-3-5-15)24-17-8-6-16(7-9-17)14-25-19(27)10-11-20(25)28/h1-9H,10-14H2,(H,24,26)(H2,22,23,29).
What are the key properties of 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide?
2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide has a molecular weight of 394.43 g/mol, XLogP of 1.77, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(benzylcarbamoylamino)-N-[4-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]acetamide is sourced from PubChem (CID 46584862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).