1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea

C27H25N3O2 — CID 112825436

IUPAC1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C27H25N3O2/c31-26-13-6-16-30(26)20-24-11-4-10-23(17-24)19-28-27(32)29-25-12-5-9-22(18-25)15-14-21-7-2-1-3-8-21/h1-5,7-12,17-18H,6,13,16,19-20H2,(H2,28,29,32)
InChIKeySPJNKKLEHUOMFI-UHFFFAOYSA-N
MW423.52 g/mol
LogP4.53
Rot. Bonds5

About 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea

1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825436) has the molecular formula C27H25N3O2 and a molecular weight of 423.52 g/mol. Its IUPAC name is 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825436
Molecular FormulaC27H25N3O2
Molecular Weight423.52 g/mol
Exact Mass423.19
IUPAC Name1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea
SMILESO=C(NCc1cccc(CN2CCCC2=O)c1)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C27H25N3O2/c31-26-13-6-16-30(26)20-24-11-4-10-23(17-24)19-28-27(32)29-25-12-5-9-22(18-25)15-14-21-7-2-1-3-8-21/h1-5,7-12,17-18H,6,13,16,19-20H2,(H2,28,29,32)
InChIKeySPJNKKLEHUOMFI-UHFFFAOYSA-N
XLogP4.53
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.52
LogP ≤ 54.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-[(3-methylphenyl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 38387385
N-cyclopropyl-4-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoylamino]benzamide
CID 112825341
1-[3-chloro-4-(difluoromethoxy)phenyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824547
1-(3-cyclopropyl-1-phenylpyrazol-5-yl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 146122528
3-methyl-1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]pyrrolidine-3-carboxylic acid
CID 122001351
1-(4-bromo-2-methylphenyl)-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 112824889
trans-(1R,2R)-2-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methylcarbamoyl]cyclopropane-1-carboxylic acid
CID 125131992
1-[2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 78881617
1-[[3-[(2-methylimidazol-1-yl)methyl]phenyl]methyl]-3-[4-[(2-oxopyrrolidin-1-yl)methyl]phenyl]urea
CID 78890661
1-(2,3-dihydro-1,4-benzodioxin-6-ylmethyl)-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825404
1-[(2-tert-butyl-1,3-thiazol-4-yl)methyl]-3-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]urea
CID 86880052

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825436) is 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea is O=C(NCc1cccc(CN2CCCC2=O)c1)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is SPJNKKLEHUOMFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25N3O2/c31-26-13-6-16-30(26)20-24-11-4-10-23(17-24)19-28-27(32)29-25-12-5-9-22(18-25)15-14-21-7-2-1-3-8-21/h1-5,7-12,17-18H,6,13,16,19-20H2,(H2,28,29,32).
What are the key properties of 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea?
1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 423.52 g/mol, XLogP of 4.53, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-[(2-oxopyrrolidin-1-yl)methyl]phenyl]methyl]-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).