1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride

C17H24BrClN4O2 — CID 119638612

IUPAC1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride
SMILESCl.O=C(NCCC(=O)N1CCC2CCC(C1)N2)Nc1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2.ClH/c18-12-1-3-13(4-2-12)21-17(24)19-9-7-16(23)22-10-8-14-5-6-15(11-22)20-14;/h1-4,14-15,20H,5-11H2,(H2,19,21,24);1H
InChIKeyIAYXLBZGOUOICO-UHFFFAOYSA-N
MW431.76 g/mol
LogP2.74
Rot. Bonds4

About 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride

1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride (PubChem CID 119638612) has the molecular formula C17H24BrClN4O2 and a molecular weight of 431.76 g/mol. Its IUPAC name is 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride.

Molecular Properties

Compound Name1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride
PubChem CID119638612
Molecular FormulaC17H24BrClN4O2
Molecular Weight431.76 g/mol
Exact Mass430.08
IUPAC Name1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride
SMILESCl.O=C(NCCC(=O)N1CCC2CCC(C1)N2)Nc1ccc(Br)cc1
InChIInChI=1S/C17H23BrN4O2.ClH/c18-12-1-3-13(4-2-12)21-17(24)19-9-7-16(23)22-10-8-14-5-6-15(11-22)20-14;/h1-4,14-15,20H,5-11H2,(H2,19,21,24);1H
InChIKeyIAYXLBZGOUOICO-UHFFFAOYSA-N
XLogP2.74
TPSA73.47 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.76
LogP ≤ 52.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride with MolForge

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Related Compounds

1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride
CID 119423845
1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
2-(4-bromo-2-methylphenyl)sulfanyl-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone;hydrochloride
CID 119636073
1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea
CID 119469097
N-[4-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-4-oxobutyl]cyclopropanecarboxamide;hydrochloride
CID 119636916
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360
N-[4-(3,9-diazabicyclo[4.2.1]nonane-3-carbonyl)phenyl]acetamide
CID 119634838
(5-bromo-2-methylphenyl)-(3,9-diazabicyclo[4.2.1]nonan-3-yl)methanone;hydrochloride
CID 119635913
N-[4-[[2-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-2-oxoethyl]-methylsulfamoyl]phenyl]acetamide;hydrochloride
CID 119638514
4-bromo-N-[3-(3-methylpiperazin-1-yl)-3-oxopropyl]benzamide;hydrochloride
CID 119579890
1-(4-bromophenyl)-3-(4-morpholin-4-ylbutyl)urea
CID 46831361
1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 17476451

Frequently Asked Questions

What is the IUPAC name of 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride?
The IUPAC name of 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride (CID 119638612) is 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride.
What is the SMILES notation for 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride?
The canonical SMILES for 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride is Cl.O=C(NCCC(=O)N1CCC2CCC(C1)N2)Nc1ccc(Br)cc1.
What is the InChIKey of 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride?
The InChIKey is IAYXLBZGOUOICO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23BrN4O2.ClH/c18-12-1-3-13(4-2-12)21-17(24)19-9-7-16(23)22-10-8-14-5-6-15(11-22)20-14;/h1-4,14-15,20H,5-11H2,(H2,19,21,24);1H.
What are the key properties of 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride?
1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride has a molecular weight of 431.76 g/mol, XLogP of 2.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride is sourced from PubChem (CID 119638612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).