N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide

C15H16ClN3O4 — CID 168557131

IUPACN-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O4/c1-9(21)17-8-10-2-3-12(11(16)6-10)18-13-7-14(22)19(4-5-20)15(13)23/h2-3,6-7,18,20H,4-5,8H2,1H3,(H,17,21)
InChIKeyLXIRYNPHTWITJY-UHFFFAOYSA-N
MW337.76 g/mol
LogP0.63
Rot. Bonds6

About N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide

N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide (PubChem CID 168557131) has the molecular formula C15H16ClN3O4 and a molecular weight of 337.76 g/mol. Its IUPAC name is N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide.

Molecular Properties

Compound NameN-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide
PubChem CID168557131
Molecular FormulaC15H16ClN3O4
Molecular Weight337.76 g/mol
Exact Mass337.08
IUPAC NameN-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide
SMILESCC(=O)NCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(Cl)c1
InChIInChI=1S/C15H16ClN3O4/c1-9(21)17-8-10-2-3-12(11(16)6-10)18-13-7-14(22)19(4-5-20)15(13)23/h2-3,6-7,18,20H,4-5,8H2,1H3,(H,17,21)
InChIKeyLXIRYNPHTWITJY-UHFFFAOYSA-N
XLogP0.63
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.76
LogP ≤ 50.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3-[4-chloro-2-(hydroxymethyl)anilino]-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168559789
1-(2-hydroxyethyl)-3-(2,4,6-trichloroanilino)pyrrole-2,5-dione
CID 168555975
N-[2-fluoro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]acetamide
CID 168560488
6-chloro-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]-3-methylbenzoic acid
CID 168560083
1-(2-hydroxyethyl)-3-[(4-methylnaphthalen-1-yl)amino]pyrrole-2,5-dione
CID 168557289
3-(4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 16647775
3-(3-bromo-4-chloroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168556535
3-(4-bromo-3-chloro-2-fluoroanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168557540
[4-fluoro-3-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl] acetate
CID 168557775
3-(6-chloro-2-fluoro-3-methoxyanilino)-1-(2-hydroxyethyl)pyrrole-2,5-dione
CID 168560350
N-(3,5-dimethylphenyl)-2-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]benzamide
CID 168558499
N-[[4-chloro-3-(hydroxymethyl)phenyl]methyl]acetamide
CID 67148459

Frequently Asked Questions

What is the IUPAC name of N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide?
The IUPAC name of N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide (CID 168557131) is N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide.
What is the SMILES notation for N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide?
The canonical SMILES for N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide is CC(=O)NCc1ccc(NC2=CC(=O)N(CCO)C2=O)c(Cl)c1.
What is the InChIKey of N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide?
The InChIKey is LXIRYNPHTWITJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClN3O4/c1-9(21)17-8-10-2-3-12(11(16)6-10)18-13-7-14(22)19(4-5-20)15(13)23/h2-3,6-7,18,20H,4-5,8H2,1H3,(H,17,21).
What are the key properties of N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide?
N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide has a molecular weight of 337.76 g/mol, XLogP of 0.63, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-chloro-4-[[1-(2-hydroxyethyl)-2,5-dioxopyrrol-3-yl]amino]phenyl]methyl]acetamide is sourced from PubChem (CID 168557131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).