[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid

C21H32BrN3O4 — CID 70240919

IUPAC[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESC[C@H](C(=O)N1CCN(CCCOc2ccc(Br)cc2)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H32BrN3O4/c1-16(25(20(27)28)21(2,3)4)19(26)24-13-11-23(12-14-24)10-5-15-29-18-8-6-17(22)7-9-18/h6-9,16H,5,10-15H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyJXTYEMZGKQHASE-MRXNPFEDSA-N
MW470.41 g/mol
LogP3.53
Rot. Bonds7

About [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid

[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid (PubChem CID 70240919) has the molecular formula C21H32BrN3O4 and a molecular weight of 470.41 g/mol. Its IUPAC name is [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid.

Molecular Properties

Compound Name[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
PubChem CID70240919
Molecular FormulaC21H32BrN3O4
Molecular Weight470.41 g/mol
Exact Mass469.16
IUPAC Name[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid
SMILESC[C@H](C(=O)N1CCN(CCCOc2ccc(Br)cc2)CC1)N(C(=O)O)C(C)(C)C
InChIInChI=1S/C21H32BrN3O4/c1-16(25(20(27)28)21(2,3)4)19(26)24-13-11-23(12-14-24)10-5-15-29-18-8-6-17(22)7-9-18/h6-9,16H,5,10-15H2,1-4H3,(H,27,28)/t16-/m1/s1
InChIKeyJXTYEMZGKQHASE-MRXNPFEDSA-N
XLogP3.53
TPSA73.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.41
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[(2S)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70031570
4-bromo-N-[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-1-oxopropan-2-yl]benzamide
CID 70032825
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
4-[3-(4-bromophenoxy)propyl]morpholine;oxalic acid
CID 2843796
[(2R)-1-[4-[3-(4-acetylphenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]carbamic acid
CID 70034589
1-[6-(4-bromophenoxy)hexyl]piperidine;oxalic acid
CID 146051025
1-[4-[3-(4-benzoylphenoxy)propyl]piperazin-1-yl]ethanone
CID 59372963
2-[4-[2-(4-bromophenoxy)ethyl]piperazin-1-yl]acetic acid
CID 43521824
(2S)-2-amino-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]propan-1-one
CID 12016525
1-benzhydryl-4-[3-(4-bromophenoxy)propyl]piperazine
CID 70449533
[(2R)-1-[4-[3-[4-(cyclopropanecarbonyl)phenoxy]propyl]piperazin-1-yl]-4,4-dimethyl-1-oxopentan-2-yl]carbamic acid
CID 70032568

Frequently Asked Questions

What is the IUPAC name of [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The IUPAC name of [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid (CID 70240919) is [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid.
What is the SMILES notation for [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The canonical SMILES for [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid is C[C@H](C(=O)N1CCN(CCCOc2ccc(Br)cc2)CC1)N(C(=O)O)C(C)(C)C.
What is the InChIKey of [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
The InChIKey is JXTYEMZGKQHASE-MRXNPFEDSA-N. The full InChI is InChI=1S/C21H32BrN3O4/c1-16(25(20(27)28)21(2,3)4)19(26)24-13-11-23(12-14-24)10-5-15-29-18-8-6-17(22)7-9-18/h6-9,16H,5,10-15H2,1-4H3,(H,27,28)/t16-/m1/s1.
What are the key properties of [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid?
[(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid has a molecular weight of 470.41 g/mol, XLogP of 3.53, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [(2R)-1-[4-[3-(4-bromophenoxy)propyl]piperazin-1-yl]-1-oxopropan-2-yl]-tert-butylcarbamic acid is sourced from PubChem (CID 70240919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).