1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride

C27H37Cl2N5O — CID 174502193

IUPAC1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride
SMILESCCC(C)N(C(N)=O)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1.Cl.Cl
InChIInChI=1S/C27H35N5O.2ClH/c1-4-21(3)32(27(28)33)23-8-5-7-22(19-23)13-14-30-15-17-31(18-16-30)26-10-6-9-25-24(26)12-11-20(2)29-25;;/h5-12,19,21H,4,13-18H2,1-3H3,(H2,28,33);2*1H
InChIKeyBWNGMQPITCCITB-UHFFFAOYSA-N
MW518.53 g/mol
LogP5.44
Rot. Bonds7

About 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride

1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride (PubChem CID 174502193) has the molecular formula C27H37Cl2N5O and a molecular weight of 518.53 g/mol. Its IUPAC name is 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride
PubChem CID174502193
Molecular FormulaC27H37Cl2N5O
Molecular Weight518.53 g/mol
Exact Mass517.24
IUPAC Name1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride
SMILESCCC(C)N(C(N)=O)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1.Cl.Cl
InChIInChI=1S/C27H35N5O.2ClH/c1-4-21(3)32(27(28)33)23-8-5-7-22(19-23)13-14-30-15-17-31(18-16-30)26-10-6-9-25-24(26)12-11-20(2)29-25;;/h5-12,19,21H,4,13-18H2,1-3H3,(H2,28,33);2*1H
InChIKeyBWNGMQPITCCITB-UHFFFAOYSA-N
XLogP5.44
TPSA65.70 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.53
LogP ≤ 55.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride 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-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride?
The IUPAC name of 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride (CID 174502193) is 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride.
What is the SMILES notation for 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride?
The canonical SMILES for 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride is CCC(C)N(C(N)=O)c1cccc(CCN2CCN(c3cccc4nc(C)ccc34)CC2)c1.Cl.Cl.
What is the InChIKey of 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride?
The InChIKey is BWNGMQPITCCITB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N5O.2ClH/c1-4-21(3)32(27(28)33)23-8-5-7-22(19-23)13-14-30-15-17-31(18-16-30)26-10-6-9-25-24(26)12-11-20(2)29-25;;/h5-12,19,21H,4,13-18H2,1-3H3,(H2,28,33);2*1H.
What are the key properties of 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride?
1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride has a molecular weight of 518.53 g/mol, XLogP of 5.44, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butan-2-yl-1-[3-[2-[4-(2-methylquinolin-5-yl)piperazin-1-yl]ethyl]phenyl]urea;dihydrochloride is sourced from PubChem (CID 174502193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).