1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea

C16H23BrN4O2 — CID 119469097

IUPAC1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea
SMILESNCC1CCCCN1C(=O)CCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN4O2/c17-12-4-6-13(7-5-12)20-16(23)19-9-8-15(22)21-10-2-1-3-14(21)11-18/h4-7,14H,1-3,8-11,18H2,(H2,19,20,23)
InChIKeyZNJXPHWJFDRCLZ-UHFFFAOYSA-N
MW383.29 g/mol
LogP2.30
Rot. Bonds5

About 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea

1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea (PubChem CID 119469097) has the molecular formula C16H23BrN4O2 and a molecular weight of 383.29 g/mol. Its IUPAC name is 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea.

Molecular Properties

Compound Name1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea
PubChem CID119469097
Molecular FormulaC16H23BrN4O2
Molecular Weight383.29 g/mol
Exact Mass382.10
IUPAC Name1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea
SMILESNCC1CCCCN1C(=O)CCNC(=O)Nc1ccc(Br)cc1
InChIInChI=1S/C16H23BrN4O2/c17-12-4-6-13(7-5-12)20-16(23)19-9-8-15(22)21-10-2-1-3-14(21)11-18/h4-7,14H,1-3,8-11,18H2,(H2,19,20,23)
InChIKeyZNJXPHWJFDRCLZ-UHFFFAOYSA-N
XLogP2.30
TPSA87.46 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.29
LogP ≤ 52.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-4-bromobenzamide;hydrochloride
CID 119468998
1-[3-[4-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea;hydrochloride
CID 119423845
4-bromo-N-[3-(2-ethylpiperidin-1-yl)-3-oxopropyl]benzamide
CID 51147871
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]thiophene-3-carboxamide;hydrochloride
CID 119468600
N-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-2,2-dimethylpropanamide;hydrochloride
CID 119466693
1-[3-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-yl)-3-oxopropyl]-3-phenylurea
CID 66794348
1-(4-bromophenyl)-3-[3-(3,9-diazabicyclo[4.2.1]nonan-3-yl)-3-oxopropyl]urea;hydrochloride
CID 119638612
2-(aminomethyl)-N-(4-fluorophenyl)azepane-1-carboxamide
CID 116640093
[2-(aminomethyl)pyrrolidin-1-yl]-(4-bromophenyl)methanone
CID 66861500
1-[[1-[4-(methylamino)butanoyl]piperidin-2-yl]methyl]-3-phenylurea
CID 119728803
3-amino-1-[2-[(4-bromophenyl)methyl]pyrrolidin-1-yl]propan-1-one
CID 86813580
1-(4-bromophenyl)-3-(4-piperidin-1-ylbutyl)urea
CID 46831360

Frequently Asked Questions

What is the IUPAC name of 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea?
The IUPAC name of 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea (CID 119469097) is 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea.
What is the SMILES notation for 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea?
The canonical SMILES for 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea is NCC1CCCCN1C(=O)CCNC(=O)Nc1ccc(Br)cc1.
What is the InChIKey of 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea?
The InChIKey is ZNJXPHWJFDRCLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23BrN4O2/c17-12-4-6-13(7-5-12)20-16(23)19-9-8-15(22)21-10-2-1-3-14(21)11-18/h4-7,14H,1-3,8-11,18H2,(H2,19,20,23).
What are the key properties of 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea?
1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea has a molecular weight of 383.29 g/mol, XLogP of 2.30, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-[2-(aminomethyl)piperidin-1-yl]-3-oxopropyl]-3-(4-bromophenyl)urea is sourced from PubChem (CID 119469097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).