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

C31H30N2O — CID 53325476

IUPAC1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#CC2CC2)c1
InChIInChI=1S/C31H30N2O/c1-24(2)32-31(34)33(23-30-13-7-11-28(21-30)19-17-26-14-15-26)22-29-12-6-10-27(20-29)18-16-25-8-4-3-5-9-25/h3-13,20-21,24,26H,14-15,22-23H2,1-2H3,(H,32,34)
InChIKeyOZIYWSQZVGOHTE-UHFFFAOYSA-N
MW446.59 g/mol
LogP5.97
Rot. Bonds5

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

1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea (PubChem CID 53325476) has the molecular formula C31H30N2O and a molecular weight of 446.59 g/mol. Its IUPAC name is 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea.

Molecular Properties

Compound Name1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
PubChem CID53325476
Molecular FormulaC31H30N2O
Molecular Weight446.59 g/mol
Exact Mass446.24
IUPAC Name1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea
SMILESCC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#CC2CC2)c1
InChIInChI=1S/C31H30N2O/c1-24(2)32-31(34)33(23-30-13-7-11-28(21-30)19-17-26-14-15-26)22-29-12-6-10-27(20-29)18-16-25-8-4-3-5-9-25/h3-13,20-21,24,26H,14-15,22-23H2,1-2H3,(H,32,34)
InChIKeyOZIYWSQZVGOHTE-UHFFFAOYSA-N
XLogP5.97
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500446.59
LogP ≤ 55.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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1-[(1R)-1-naphthalen-1-ylethyl]-3-(3-phenylpropyl)urea
CID 127044929
1,1-Dimethyl-3-[4-[2-[(2-naphthalen-1-ylcyclopropyl)methylamino]ethyl]cyclohexyl]urea
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1,3-Bis(alpha-methylbenzyl)urea
CID 3291438
N-benzyl-N'-cyclohexyl-N-methylurea
CID 306664

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The IUPAC name of 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea (CID 53325476) is 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea.
What is the SMILES notation for 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The canonical SMILES for 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea is CC(C)NC(=O)N(Cc1cccc(C#Cc2ccccc2)c1)Cc1cccc(C#CC2CC2)c1.
What is the InChIKey of 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
The InChIKey is OZIYWSQZVGOHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N2O/c1-24(2)32-31(34)33(23-30-13-7-11-28(21-30)19-17-26-14-15-26)22-29-12-6-10-27(20-29)18-16-25-8-4-3-5-9-25/h3-13,20-21,24,26H,14-15,22-23H2,1-2H3,(H,32,34).
What are the key properties of 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea?
1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea has a molecular weight of 446.59 g/mol, XLogP of 5.97, 5 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-cyclopropylethynyl)phenyl]methyl]-1-[[3-(2-phenylethynyl)phenyl]methyl]-3-propan-2-ylurea is sourced from PubChem (CID 53325476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).