1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea

C22H26N2O2 — CID 112825525

IUPAC1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCCCCOCCCNC(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O2/c1-2-3-16-26-17-8-15-23-22(25)24-21-12-7-11-20(18-21)14-13-19-9-5-4-6-10-19/h4-7,9-12,18H,2-3,8,15-17H2,1H3,(H2,23,24,25)
InChIKeyFKBLHRLOCIYIIE-UHFFFAOYSA-N
MW350.46 g/mol
LogP4.41
Rot. Bonds8

About 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea

1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea (PubChem CID 112825525) has the molecular formula C22H26N2O2 and a molecular weight of 350.46 g/mol. Its IUPAC name is 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea.

Molecular Properties

Compound Name1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
PubChem CID112825525
Molecular FormulaC22H26N2O2
Molecular Weight350.46 g/mol
Exact Mass350.20
IUPAC Name1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea
SMILESCCCCOCCCNC(=O)Nc1cccc(C#Cc2ccccc2)c1
InChIInChI=1S/C22H26N2O2/c1-2-3-16-26-17-8-15-23-22(25)24-21-12-7-11-20(18-21)14-13-19-9-5-4-6-10-19/h4-7,9-12,18H,2-3,8,15-17H2,1H3,(H2,23,24,25)
InChIKeyFKBLHRLOCIYIIE-UHFFFAOYSA-N
XLogP4.41
TPSA50.36 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.46
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea 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-(2-butoxyethyl)-3-(3-methylphenyl)urea
CID 141077224
1-benzyl-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825541
1-(3-butoxypropyl)-3-(3,5-dimethylphenyl)urea
CID 127566183
N-[3-(3-phenoxypropylcarbamoylamino)phenyl]acetamide
CID 108883171
ethyl 3-(3-propoxypropylcarbamoylamino)benzoate
CID 3693237
1-[3-(2,6-dimethylmorpholin-4-yl)propyl]-3-[3-(2-phenylethynyl)phenyl]urea
CID 112825463
1-dodecyl-3-phenylurea
CID 3697946
N-(3-ethynylphenyl)-2-[[3-(2-phenylethynyl)phenyl]carbamoylamino]acetamide
CID 112838330
N-[3-(2-phenylethynyl)phenyl]acetamide
CID 90074626
1-(3-butoxypropyl)-3-(2-chlorophenyl)urea
CID 78793865
butyl 2-(3-propoxypropylcarbamoylamino)benzoate
CID 3677749
1-(3-butoxypropyl)-3-(3-chloro-4-thiomorpholin-4-ylphenyl)urea
CID 60611816

Frequently Asked Questions

What is the IUPAC name of 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The IUPAC name of 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea (CID 112825525) is 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea.
What is the SMILES notation for 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The canonical SMILES for 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea is CCCCOCCCNC(=O)Nc1cccc(C#Cc2ccccc2)c1.
What is the InChIKey of 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
The InChIKey is FKBLHRLOCIYIIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O2/c1-2-3-16-26-17-8-15-23-22(25)24-21-12-7-11-20(18-21)14-13-19-9-5-4-6-10-19/h4-7,9-12,18H,2-3,8,15-17H2,1H3,(H2,23,24,25).
What are the key properties of 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea?
1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea has a molecular weight of 350.46 g/mol, XLogP of 4.41, 8 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-butoxypropyl)-3-[3-(2-phenylethynyl)phenyl]urea is sourced from PubChem (CID 112825525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).