1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea

C29H31N5O — CID 11397149

IUPAC1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea
SMILESCc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIInChI=1S/C29H31N5O/c1-22-13-14-26-27(30-22)11-6-12-28(26)34-19-17-33(18-20-34)16-15-23-7-5-10-25(21-23)32-29(35)31-24-8-3-2-4-9-24/h2-14,21H,15-20H2,1H3,(H2,31,32,35)
InChIKeySYOADIUGRJTHHU-UHFFFAOYSA-N
MW465.60 g/mol
LogP5.55
Rot. Bonds6

About 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea

1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea (PubChem CID 11397149) has the molecular formula C29H31N5O and a molecular weight of 465.60 g/mol. Its IUPAC name is 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea.

Molecular Properties

Compound Name1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea
PubChem CID11397149
Molecular FormulaC29H31N5O
Molecular Weight465.60 g/mol
Exact Mass465.25
IUPAC Name1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea
SMILESCc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1
InChIInChI=1S/C29H31N5O/c1-22-13-14-26-27(30-22)11-6-12-28(26)34-19-17-33(18-20-34)16-15-23-7-5-10-25(21-23)32-29(35)31-24-8-3-2-4-9-24/h2-14,21H,15-20H2,1H3,(H2,31,32,35)
InChIKeySYOADIUGRJTHHU-UHFFFAOYSA-N
XLogP5.55
TPSA60.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500465.60
LogP ≤ 55.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea?
The IUPAC name of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea (CID 11397149) is 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea.
What is the SMILES notation for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea?
The canonical SMILES for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea is Cc1ccc2c(N3CCN(CCc4cccc(NC(=O)Nc5ccccc5)c4)CC3)cccc2n1.
What is the InChIKey of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea?
The InChIKey is SYOADIUGRJTHHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O/c1-22-13-14-26-27(30-22)11-6-12-28(26)34-19-17-33(18-20-34)16-15-23-7-5-10-25(21-23)32-29(35)31-24-8-3-2-4-9-24/h2-14,21H,15-20H2,1H3,(H2,31,32,35).
What are the key properties of 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea?
1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea has a molecular weight of 465.60 g/mol, XLogP of 5.55, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]-3-phenylurea is sourced from PubChem (CID 11397149), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).