1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride

C16H24BrClN4O2 — CID 119423845

IUPAC1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCNC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN4O2.ClH/c17-13-1-3-14(4-2-13)20-16(23)19-8-5-15(22)21-9-6-12(11-18)7-10-21;/h1-4,12H,5-11,18H2,(H2,19,20,23);1H
InChIKeyKWTSKFLBEQDUNV-UHFFFAOYSA-N
MW419.75 g/mol
LogP2.58
Rot. Bonds5

About 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride

1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride (PubChem CID 119423845) has the molecular formula C16H24BrClN4O2 and a molecular weight of 419.75 g/mol. Its IUPAC name is 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride.

Molecular Properties

Compound Name1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride
PubChem CID119423845
Molecular FormulaC16H24BrClN4O2
Molecular Weight419.75 g/mol
Exact Mass418.08
IUPAC Name1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride
SMILESCl.NCC1CCN(C(=O)CCNC(=O)Nc2ccc(Br)cc2)CC1
InChIInChI=1S/C16H23BrN4O2.ClH/c17-13-1-3-14(4-2-13)20-16(23)19-8-5-15(22)21-9-6-12(11-18)7-10-21;/h1-4,12H,5-11,18H2,(H2,19,20,23);1H
InChIKeyKWTSKFLBEQDUNV-UHFFFAOYSA-N
XLogP2.58
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.75
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride
CID 119638612
1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea
CID 119469097
N-[3-(4-aminopiperidin-1-yl)-3-oxopropyl]-4-bromobenzamide;hydrochloride
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N-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-tert-butylbenzamide;hydrochloride
CID 119423345
1-[3-(aminomethyl)pyrrolidin-1-yl]-3-(4-bromophenyl)propan-1-one;hydrochloride
CID 119486290
1-[3-[4-(cyclopropanecarbonyl)piperazin-1-yl]-3-oxopropyl]-3-phenylurea
CID 17476451
1-[3-(aminomethyl)pyrrolidin-1-yl]-4-(4-bromophenyl)sulfanylbutan-1-one;hydrochloride
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1-[3-(4-acetylpiperazin-1-yl)-3-oxopropyl]-3-phenylurea
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1-(4-bromophenyl)-3-(2-piperazin-1-ylethyl)urea
CID 108869242
1-(4-bromophenyl)-3-[3-oxo-3-(3-phenyl-6,8-dihydro-5H-[1,2,4]triazolo[4,3-a]pyrazin-7-yl)propyl]urea
CID 155968390
methyl 3-[(4-bromophenyl)carbamoylamino]propanoate
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N-(4-bromophenyl)-2-[4-(hydroxymethyl)piperidin-1-yl]-2-oxoacetamide
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Frequently Asked Questions

What is the IUPAC name of 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride?
The IUPAC name of 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride (CID 119423845) is 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride.
What is the SMILES notation for 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride?
The canonical SMILES for 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride is Cl.NCC1CCN(C(=O)CCNC(=O)Nc2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride?
The InChIKey is KWTSKFLBEQDUNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2.ClH/c17-13-1-3-14(4-2-13)20-16(23)19-8-5-15(22)21-9-6-12(11-18)7-10-21;/h1-4,12H,5-11,18H2,(H2,19,20,23);1H.
What are the key properties of 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride?
1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride has a molecular weight of 419.75 g/mol, XLogP of 2.58, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride is sourced from PubChem (CID 119423845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).