1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride

C30H29ClN4O2 — CID 142459153

IUPAC1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)Nc1cccc2ccccc12
InChIInChI=1S/C30H28N4O2.ClH/c35-30(32-26-11-5-7-22-6-1-2-8-24(22)26)33-27-10-4-3-9-25(27)29-19-23-13-12-21(18-28(23)36-29)20-34-16-14-31-15-17-34;/h1-13,18-19,31H,14-17,20H2,(H2,32,33,35);1H
InChIKeyCPJNHWUXIBCBLR-UHFFFAOYSA-N
MW513.04 g/mol
LogP6.72
Rot. Bonds5

About 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride

1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride (PubChem CID 142459153) has the molecular formula C30H29ClN4O2 and a molecular weight of 513.04 g/mol. Its IUPAC name is 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride.

Molecular Properties

Compound Name1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride
PubChem CID142459153
Molecular FormulaC30H29ClN4O2
Molecular Weight513.04 g/mol
Exact Mass512.20
IUPAC Name1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride
SMILESCl.O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)Nc1cccc2ccccc12
InChIInChI=1S/C30H28N4O2.ClH/c35-30(32-26-11-5-7-22-6-1-2-8-24(22)26)33-27-10-4-3-9-25(27)29-19-23-13-12-21(18-28(23)36-29)20-34-16-14-31-15-17-34;/h1-13,18-19,31H,14-17,20H2,(H2,32,33,35);1H
InChIKeyCPJNHWUXIBCBLR-UHFFFAOYSA-N
XLogP6.72
TPSA69.54 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500513.04
LogP ≤ 56.72
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Analyze 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride 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-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride?
The IUPAC name of 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride (CID 142459153) is 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride.
What is the SMILES notation for 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride?
The canonical SMILES for 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride is Cl.O=C(Nc1ccccc1-c1cc2ccc(CN3CCNCC3)cc2o1)Nc1cccc2ccccc12.
What is the InChIKey of 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride?
The InChIKey is CPJNHWUXIBCBLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O2.ClH/c35-30(32-26-11-5-7-22-6-1-2-8-24(22)26)33-27-10-4-3-9-25(27)29-19-23-13-12-21(18-28(23)36-29)20-34-16-14-31-15-17-34;/h1-13,18-19,31H,14-17,20H2,(H2,32,33,35);1H.
What are the key properties of 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride?
1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride has a molecular weight of 513.04 g/mol, XLogP of 6.72, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-naphthalen-1-yl-3-[2-[6-(piperazin-1-ylmethyl)-1-benzofuran-2-yl]phenyl]urea;hydrochloride is sourced from PubChem (CID 142459153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).