2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

C17H20ClN3O4 — CID 167232625

IUPAC2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)CCl)ccc2C1=O
InChIInChI=1S/C17H20ClN3O4/c1-19-16(24)14(3-2-6-22)21-10-12-7-11(9-20-15(23)8-18)4-5-13(12)17(21)25/h4-7,14H,2-3,8-10H2,1H3,(H,19,24)(H,20,23)
InChIKeyJPHHIGSWUSODSN-UHFFFAOYSA-N
MW365.82 g/mol
LogP0.59
Rot. Bonds8

About 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide

2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (PubChem CID 167232625) has the molecular formula C17H20ClN3O4 and a molecular weight of 365.82 g/mol. Its IUPAC name is 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.

Molecular Properties

Compound Name2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
PubChem CID167232625
Molecular FormulaC17H20ClN3O4
Molecular Weight365.82 g/mol
Exact Mass365.11
IUPAC Name2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
SMILESCNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)CCl)ccc2C1=O
InChIInChI=1S/C17H20ClN3O4/c1-19-16(24)14(3-2-6-22)21-10-12-7-11(9-20-15(23)8-18)4-5-13(12)17(21)25/h4-7,14H,2-3,8-10H2,1H3,(H,19,24)(H,20,23)
InChIKeyJPHHIGSWUSODSN-UHFFFAOYSA-N
XLogP0.59
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.82
LogP ≤ 50.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-methyl-5-oxo-2-[3-oxo-6-(3-oxopropyl)-1H-isoindol-2-yl]pentanamide
CID 163294263
N-methyl-5-oxo-2-[3-oxo-5-[(propylcarbamoylamino)methyl]-1H-isoindol-2-yl]pentanamide
CID 156721862
2-[5-(hydroxymethyl)-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide
CID 170731571
N-methyl-2-[6-(4-methylpiperazin-1-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 168970319
2-[6-[(hexylcarbamoylamino)methyl]-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 143637992
ethane;N-methyl-5-oxo-2-(3-oxo-6-piperazin-1-yl-1H-isoindol-2-yl)pentanamide
CID 169161654
2-(6-hydroxy-3-oxo-1H-isoindol-2-yl)-N-methylhex-5-enamide
CID 170119033
1-(4,5-dimethyl-2-pyridinyl)-3-[[2-(2,6-dioxohexan-3-yl)-1-oxo-3H-isoindol-5-yl]methyl]urea
CID 143902215
N-acetyl-2-[6-[[[2-(4-chlorophenyl)acetyl]amino]methyl]-3-oxo-1H-isoindol-2-yl]pentanamide
CID 143638026
(4-formamidophenyl)methyl N-[2-[2-[2-chloro-4-[[2-[1-(methylamino)-1,5-dioxopentan-2-yl]-1-oxo-3H-isoindol-5-yl]methylcarbamoylamino]phenyl]ethoxy]ethyl]-N-methylcarbamate
CID 166154400
N-methyl-2-[6-[2-(2-methylpropylamino)cyclohexyl]oxy-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 170098970
N-methyl-2-[6-(1-methyl-2-naphthalen-2-ylimidazol-4-yl)-3-oxo-1H-isoindol-2-yl]-5-oxopentanamide
CID 171075331

Frequently Asked Questions

What is the IUPAC name of 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The IUPAC name of 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide (CID 167232625) is 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide.
What is the SMILES notation for 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The canonical SMILES for 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is CNC(=O)C(CCC=O)N1Cc2cc(CNC(=O)CCl)ccc2C1=O.
What is the InChIKey of 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
The InChIKey is JPHHIGSWUSODSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20ClN3O4/c1-19-16(24)14(3-2-6-22)21-10-12-7-11(9-20-15(23)8-18)4-5-13(12)17(21)25/h4-7,14H,2-3,8-10H2,1H3,(H,19,24)(H,20,23).
What are the key properties of 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide?
2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide has a molecular weight of 365.82 g/mol, XLogP of 0.59, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-[[(2-chloroacetyl)amino]methyl]-3-oxo-1H-isoindol-2-yl]-N-methyl-5-oxopentanamide is sourced from PubChem (CID 167232625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).