1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea

C26H26N2O — CID 53317602

IUPAC1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C26H26N2O/c1-21(2)27-26(29)28(19-24-12-7-4-8-13-24)20-25-15-9-14-23(18-25)17-16-22-10-5-3-6-11-22/h3-15,18,21H,19-20H2,1-2H3,(H,27,29)
InChIKeyIIDVYQCJAIZDFB-UHFFFAOYSA-N
MW382.51 g/mol
LogP5.21
Rot. Bonds5

About 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea

1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea (PubChem CID 53317602) has the molecular formula C26H26N2O and a molecular weight of 382.51 g/mol. Its IUPAC name is 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
PubChem CID53317602
Molecular FormulaC26H26N2O
Molecular Weight382.51 g/mol
Exact Mass382.20
IUPAC Name1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C26H26N2O/c1-21(2)27-26(29)28(19-24-12-7-4-8-13-24)20-25-15-9-14-23(18-25)17-16-22-10-5-3-6-11-22/h3-15,18,21H,19-20H2,1-2H3,(H,27,29)
InChIKeyIIDVYQCJAIZDFB-UHFFFAOYSA-N
XLogP5.21
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.51
LogP ≤ 55.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-Benzyl-3-cyclohexylurea
CID 544877
4-benzhydryl-N-butylpiperazine-1-carboxamide
CID 2809754
4-benzhydryl-N-cyclohexylpiperazine-1-carboxamide
CID 1358608
N,4-dibenzhydrylpiperazine-1-carboxamide
CID 10115592
1-(1-Benzyl-piperidin-4-yl)-5-methyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 9950165
1-[4-(Dimethylamino)-4-phenylcyclohexyl]-3-(3-phenylpropyl)urea;hydrochloride
CID 69218851
1-Benzyl-3-(2-phenylethyl)urea
CID 3745478
Urea, N,N'-bis(diphenylmethyl)-
CID 201756
1-adamantan-1-yl-3-((R)-1-phenyl-ethyl)-urea
CID 44419692
1-(1-Benzyl-piperidin-4-yl)-5-ethyl-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10522614
5-Methyl-1-[1-(3-methyl-benzyl)-piperidin-4-yl]-4-phenyl-1,3-dihydro-imidazol-2-one
CID 10546540
1-(3-(Cyclopropylethynyl)benzyl)-3-isopropyl-1-(3-(phenylethynyl)benzyl)urea
CID 53325476

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea (CID 53317602) is 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1ccccc1)Cc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is IIDVYQCJAIZDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26N2O/c1-21(2)27-26(29)28(19-24-12-7-4-8-13-24)20-25-15-9-14-23(18-25)17-16-22-10-5-3-6-11-22/h3-15,18,21H,19-20H2,1-2H3,(H,27,29).
What are the key properties of 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 382.51 g/mol, XLogP of 5.21, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 53317602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).