1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea

C18H27BrFN3O — CID 52503139

IUPAC1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NCCc1cc(Br)ccc1F)CN1CCCCC1
InChIInChI=1S/C18H27BrFN3O/c1-14(13-23-9-3-2-4-10-23)12-22-18(24)21-8-7-15-11-16(19)5-6-17(15)20/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H2,21,22,24)/t14-/m0/s1
InChIKeyOZIKKDCKOMAMSA-AWEZNQCLSA-N
MW400.34 g/mol
LogP3.55
Rot. Bonds7

About 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea

1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea (PubChem CID 52503139) has the molecular formula C18H27BrFN3O and a molecular weight of 400.34 g/mol. Its IUPAC name is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea.

Molecular Properties

Compound Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea
PubChem CID52503139
Molecular FormulaC18H27BrFN3O
Molecular Weight400.34 g/mol
Exact Mass399.13
IUPAC Name1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea
SMILESC[C@@H](CNC(=O)NCCc1cc(Br)ccc1F)CN1CCCCC1
InChIInChI=1S/C18H27BrFN3O/c1-14(13-23-9-3-2-4-10-23)12-22-18(24)21-8-7-15-11-16(19)5-6-17(15)20/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H2,21,22,24)/t14-/m0/s1
InChIKeyOZIKKDCKOMAMSA-AWEZNQCLSA-N
XLogP3.55
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.34
LogP ≤ 53.55
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(2-pyrrolidin-1-yl-2-thiophen-2-ylethyl)urea
CID 60589999
5-bromo-2-methyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 65309537
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-(1-pyridin-2-ylethyl)urea
CID 48636675
N-[2-(5-bromo-2-fluorophenyl)ethyl]propan-2-amine
CID 62548311
3-amino-N-[2-(5-bromo-2-fluorophenyl)ethyl]butanamide;hydrochloride
CID 119745625
1-[[5-(2-fluorophenyl)furan-2-yl]methyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea
CID 52506585
1-[[5-(2-fluorophenyl)furan-2-yl]methyl]-3-[(2R)-2-methyl-3-piperidin-1-ylpropyl]urea
CID 52506587
1-(2-cyclopentylethyl)-3-(2-methyl-3-piperidin-1-ylpropyl)urea
CID 55933177
2-amino-5-chloro-N-(2-methyl-3-piperidin-1-ylpropyl)benzamide
CID 61139853
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-ethyl-2-(2-oxo-2-pyrrolidin-1-ylethyl)guanidine
CID 111928709
3-[2-(5-bromo-2-fluorophenyl)ethylamino]-2-(methylamino)-3-oxopropanoic acid
CID 115189514
5-amino-2-bromo-4-fluoro-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 62992397

Frequently Asked Questions

What is the IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea?
The IUPAC name of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea (CID 52503139) is 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea.
What is the SMILES notation for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea?
The canonical SMILES for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea is C[C@@H](CNC(=O)NCCc1cc(Br)ccc1F)CN1CCCCC1.
What is the InChIKey of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea?
The InChIKey is OZIKKDCKOMAMSA-AWEZNQCLSA-N. The full InChI is InChI=1S/C18H27BrFN3O/c1-14(13-23-9-3-2-4-10-23)12-22-18(24)21-8-7-15-11-16(19)5-6-17(15)20/h5-6,11,14H,2-4,7-10,12-13H2,1H3,(H2,21,22,24)/t14-/m0/s1.
What are the key properties of 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea?
1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea has a molecular weight of 400.34 g/mol, XLogP of 3.55, 7 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(5-bromo-2-fluorophenyl)ethyl]-3-[(2S)-2-methyl-3-piperidin-1-ylpropyl]urea is sourced from PubChem (CID 52503139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).