1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

C25H28BrN5O2 — CID 11272188

IUPAC1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCN(C(=O)Cc3ccc(Br)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C25H28BrN5O2/c1-18-16-23(21-4-2-3-5-22(21)28-18)29-25(33)27-10-11-30-12-14-31(15-13-30)24(32)17-19-6-8-20(26)9-7-19/h2-9,16H,10-15,17H2,1H3,(H2,27,28,29,33)
InChIKeyQRLCBORDQLQASY-UHFFFAOYSA-N
MW510.44 g/mol
LogP3.81
Rot. Bonds6

About 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea

1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (PubChem CID 11272188) has the molecular formula C25H28BrN5O2 and a molecular weight of 510.44 g/mol. Its IUPAC name is 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.

Molecular Properties

Compound Name1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
PubChem CID11272188
Molecular FormulaC25H28BrN5O2
Molecular Weight510.44 g/mol
Exact Mass509.14
IUPAC Name1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
SMILESCc1cc(NC(=O)NCCN2CCN(C(=O)Cc3ccc(Br)cc3)CC2)c2ccccc2n1
InChIInChI=1S/C25H28BrN5O2/c1-18-16-23(21-4-2-3-5-22(21)28-18)29-25(33)27-10-11-30-12-14-31(15-13-30)24(32)17-19-6-8-20(26)9-7-19/h2-9,16H,10-15,17H2,1H3,(H2,27,28,29,33)
InChIKeyQRLCBORDQLQASY-UHFFFAOYSA-N
XLogP3.81
TPSA77.57 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.44
LogP ≤ 53.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea with MolForge

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Related Compounds

N-butyl-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11407286
1-[2-[4-(4-bromo-2-ethylphenyl)sulfonylpiperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11261503
1-[2-[4-(benzenesulfonyl)piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 11465185
N-(4-fluorophenyl)-4-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]piperazine-1-carboxamide
CID 11166837
1-(2-methylquinolin-4-yl)-3-[2-(4-phenylpiperidin-1-yl)ethyl]urea
CID 10150609
1-(2-methylquinolin-4-yl)-3-[2-[4-(quinoline-6-carbonyl)piperazin-1-yl]ethyl]urea
CID 11442740
1-(2-methylquinolin-4-yl)-3-[2-(4-octylsulfonylpiperazin-1-yl)ethyl]urea
CID 11431799
1-[2-[4-[2-(3-methylphenyl)ethyl]piperidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 174475479
1-[2-[3-[benzenesulfonyl(methyl)amino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 10151832
N-benzyl-1-[2-[(2-methylquinolin-4-yl)carbamoylamino]ethyl]-N-phenylpiperidine-4-carboxamide
CID 69220967
1-[2-[3-[[4-(2-bromoethyl)phenyl]sulfonylamino]pyrrolidin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea
CID 90763388
1-butyl-3-(2-methylquinolin-4-yl)urea
CID 115571496

Frequently Asked Questions

What is the IUPAC name of 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The IUPAC name of 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea (CID 11272188) is 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea.
What is the SMILES notation for 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The canonical SMILES for 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is Cc1cc(NC(=O)NCCN2CCN(C(=O)Cc3ccc(Br)cc3)CC2)c2ccccc2n1.
What is the InChIKey of 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
The InChIKey is QRLCBORDQLQASY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28BrN5O2/c1-18-16-23(21-4-2-3-5-22(21)28-18)29-25(33)27-10-11-30-12-14-31(15-13-30)24(32)17-19-6-8-20(26)9-7-19/h2-9,16H,10-15,17H2,1H3,(H2,27,28,29,33).
What are the key properties of 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea?
1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea has a molecular weight of 510.44 g/mol, XLogP of 3.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[4-[2-(4-bromophenyl)acetyl]piperazin-1-yl]ethyl]-3-(2-methylquinolin-4-yl)urea is sourced from PubChem (CID 11272188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).