1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea

C24H31N3O3 — CID 78882277

IUPAC1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccc(OCCNC(=O)NCc2cccc(CN3CCCC3=O)c2)cc1
InChIInChI=1S/C24H31N3O3/c1-18(2)21-8-10-22(11-9-21)30-14-12-25-24(29)26-16-19-5-3-6-20(15-19)17-27-13-4-7-23(27)28/h3,5-6,8-11,15,18H,4,7,12-14,16-17H2,1-2H3,(H2,25,26,29)
InChIKeyGQMLMVQVBMBUKL-UHFFFAOYSA-N
MW409.53 g/mol
LogP3.81
Rot. Bonds9

About 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea

1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea (PubChem CID 78882277) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea.

Molecular Properties

Compound Name1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
PubChem CID78882277
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea
SMILESCC(C)c1ccc(OCCNC(=O)NCc2cccc(CN3CCCC3=O)c2)cc1
InChIInChI=1S/C24H31N3O3/c1-18(2)21-8-10-22(11-9-21)30-14-12-25-24(29)26-16-19-5-3-6-20(15-19)17-27-13-4-7-23(27)28/h3,5-6,8-11,15,18H,4,7,12-14,16-17H2,1-2H3,(H2,25,26,29)
InChIKeyGQMLMVQVBMBUKL-UHFFFAOYSA-N
XLogP3.81
TPSA70.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-[3-(trifluoromethyl)phenoxy]ethyl]urea
CID 78890451
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine
CID 111004741
2-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-(2-phenoxyethyl)guanidine;hydroiodide
CID 111004740
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
1-[4-(4-methylpiperidin-1-yl)butyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78890485
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[[2-(propoxymethyl)phenyl]methyl]urea
CID 78890483
1-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 60583834
1-[[2-(difluoromethoxy)phenyl]methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78870413
1-[2-(4-propan-2-ylphenoxy)ethyl]pyrrolidin-2-one
CID 94689193
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78881617
(2R)-2-(cyclopropylmethoxy)-N-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]propanamide
CID 95235473
1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824889

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The IUPAC name of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea (CID 78882277) is 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea.
What is the SMILES notation for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The canonical SMILES for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea is CC(C)c1ccc(OCCNC(=O)NCc2cccc(CN3CCCC3=O)c2)cc1.
What is the InChIKey of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
The InChIKey is GQMLMVQVBMBUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-18(2)21-8-10-22(11-9-21)30-14-12-25-24(29)26-16-19-5-3-6-20(15-19)17-27-13-4-7-23(27)28/h3,5-6,8-11,15,18H,4,7,12-14,16-17H2,1-2H3,(H2,25,26,29).
What are the key properties of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea?
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea has a molecular weight of 409.53 g/mol, XLogP of 3.81, 9 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[2-(4-propan-2-ylphenoxy)ethyl]urea is sourced from PubChem (CID 78882277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).