1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea

C20H27N3O3 — CID 47997599

IUPAC1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESO=C(Nc1ccccc1CN1C(=O)CCC1=O)NC1CCCCCCC1
InChIInChI=1S/C20H27N3O3/c24-18-12-13-19(25)23(18)14-15-8-6-7-11-17(15)22-20(26)21-16-9-4-2-1-3-5-10-16/h6-8,11,16H,1-5,9-10,12-14H2,(H2,21,22,26)
InChIKeySCAPLKRWZKCOTD-UHFFFAOYSA-N
MW357.45 g/mol
LogP3.57
Rot. Bonds4

About 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea

1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea (PubChem CID 47997599) has the molecular formula C20H27N3O3 and a molecular weight of 357.45 g/mol. Its IUPAC name is 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea.

Molecular Properties

Compound Name1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea
PubChem CID47997599
Molecular FormulaC20H27N3O3
Molecular Weight357.45 g/mol
Exact Mass357.21
IUPAC Name1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea
SMILESO=C(Nc1ccccc1CN1C(=O)CCC1=O)NC1CCCCCCC1
InChIInChI=1S/C20H27N3O3/c24-18-12-13-19(25)23(18)14-15-8-6-7-11-17(15)22-20(26)21-16-9-4-2-1-3-5-10-16/h6-8,11,16H,1-5,9-10,12-14H2,(H2,21,22,26)
InChIKeySCAPLKRWZKCOTD-UHFFFAOYSA-N
XLogP3.57
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.45
LogP ≤ 53.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

cis-(1R,3S)-3-[[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]carbamoylamino]cyclopentane-1-carboxylic acid
CID 167791723
N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]piperidine-2-carboxamide;hydrochloride
CID 119305342
1-cyclopropyl-3-[2-(hydroxymethyl)phenyl]urea
CID 62699685
N-[2-(cyclohexylcarbamoylamino)phenyl]acetamide
CID 113093681
1-(2-bromophenyl)-3-cyclododecylurea
CID 108868750
1-(2-bromophenyl)-3-cycloheptylurea
CID 3671520
3-[2-(cyclobutylcarbamoylamino)phenyl]propanoic acid
CID 107272559
1-cyclohexyl-3-(9,10-dioxoanthracen-1-yl)urea
CID 5011815
1-cyclohexyl-3-(2-thiophen-2-ylphenyl)urea
CID 52546181
1-cyclohexyl-3-(2-propoxyphenyl)urea
CID 47103328
2-amino-N-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]-3-methylpentanamide
CID 119752267
N-[2-[(cyclohexylamino)methyl]phenyl]acetamide
CID 66289861

Frequently Asked Questions

What is the IUPAC name of 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
The IUPAC name of 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea (CID 47997599) is 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea.
What is the SMILES notation for 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
The canonical SMILES for 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea is O=C(Nc1ccccc1CN1C(=O)CCC1=O)NC1CCCCCCC1.
What is the InChIKey of 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
The InChIKey is SCAPLKRWZKCOTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H27N3O3/c24-18-12-13-19(25)23(18)14-15-8-6-7-11-17(15)22-20(26)21-16-9-4-2-1-3-5-10-16/h6-8,11,16H,1-5,9-10,12-14H2,(H2,21,22,26).
What are the key properties of 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea?
1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea has a molecular weight of 357.45 g/mol, XLogP of 3.57, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclooctyl-3-[2-[(2,5-dioxopyrrolidin-1-yl)methyl]phenyl]urea is sourced from PubChem (CID 47997599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).