[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

C17H24BrN3O4 — CID 70031570

IUPAC[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)N1CCN(CCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrN3O4/c1-13(19-17(23)24)16(22)21-10-8-20(9-11-21)7-2-12-25-15-5-3-14(18)4-6-15/h3-6,13,19H,2,7-12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyLIFBCXMLBLGBED-ZDUSSCGKSA-N
MW414.30 g/mol
LogP2.02
Rot. Bonds7

About [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid

[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (PubChem CID 70031570) has the molecular formula C17H24BrN3O4 and a molecular weight of 414.30 g/mol. Its IUPAC name is [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.

Molecular Properties

Compound Name[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
PubChem CID70031570
Molecular FormulaC17H24BrN3O4
Molecular Weight414.30 g/mol
Exact Mass413.10
IUPAC Name[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
SMILESC[C@H](NC(=O)O)C(=O)N1CCN(CCCOc2ccc(Br)cc2)CC1
InChIInChI=1S/C17H24BrN3O4/c1-13(19-17(23)24)16(22)21-10-8-20(9-11-21)7-2-12-25-15-5-3-14(18)4-6-15/h3-6,13,19H,2,7-12H2,1H3,(H,23,24)/t13-/m0/s1
InChIKeyLIFBCXMLBLGBED-ZDUSSCGKSA-N
XLogP2.02
TPSA82.11 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
CID 70240919
tert-butyl N-[(2R)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamate
CID 91439615
N-[1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]acetamide
CID 86977373
N-[(2R)-1-[4-[2-(4-chlorophenoxy)ethyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 39911529
N-[1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]-2-methylbenzamide
CID 18540008
N-[(2S)-1-[4-[3-[4-(4-cyanophenyl)phenoxy]propyl]-1,4-diazepan-1-yl]-1-oxopropan-2-yl]carbamate
CID 20582913
[(2S)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 70035075
[(2R)-1-[4-[3-(4-hexanoylphenoxy)propyl]piperazin-1-yl]-4-methyl-1-oxopentan-2-yl]carbamic acid
CID 70032023
1-[4-(4-bromophenoxy)butyl]-4-methylpiperazine
CID 2267460
1-[2-(4-bromophenoxy)ethyl]-4-[5-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]pentyl]piperazine
CID 56955385

Frequently Asked Questions

What is the IUPAC name of [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The IUPAC name of [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid (CID 70031570) is [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid.
What is the SMILES notation for [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The canonical SMILES for [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is C[C@H](NC(=O)O)C(=O)N1CCN(CCCOc2ccc(Br)cc2)CC1.
What is the InChIKey of [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
The InChIKey is LIFBCXMLBLGBED-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H24BrN3O4/c1-13(19-17(23)24)16(22)21-10-8-20(9-11-21)7-2-12-25-15-5-3-14(18)4-6-15/h3-6,13,19H,2,7-12H2,1H3,(H,23,24)/t13-/m0/s1.
What are the key properties of [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid?
[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid has a molecular weight of 414.30 g/mol, XLogP of 2.02, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid is sourced from PubChem (CID 70031570), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).