(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

C19H28Br2N4O — CID 57270181

IUPAC(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESNc1c(Br)cc(C[C@H](N)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br
InChIInChI=1S/C19H28Br2N4O/c20-15-10-13(11-16(21)18(15)23)12-17(22)19(26)25-8-4-14(5-9-25)24-6-2-1-3-7-24/h10-11,14,17H,1-9,12,22-23H2/t17-/m0/s1
InChIKeyJZTYKHSPTFMCCV-KRWDZBQOSA-N
MW488.27 g/mol
LogP3.14
Rot. Bonds4

About (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one

(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (PubChem CID 57270181) has the molecular formula C19H28Br2N4O and a molecular weight of 488.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
PubChem CID57270181
Molecular FormulaC19H28Br2N4O
Molecular Weight488.27 g/mol
Exact Mass486.06
IUPAC Name(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
SMILESNc1c(Br)cc(C[C@H](N)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br
InChIInChI=1S/C19H28Br2N4O/c20-15-10-13(11-16(21)18(15)23)12-17(22)19(26)25-8-4-14(5-9-25)24-6-2-1-3-7-24/h10-11,14,17H,1-9,12,22-23H2/t17-/m0/s1
InChIKeyJZTYKHSPTFMCCV-KRWDZBQOSA-N
XLogP3.14
TPSA75.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.27
LogP ≤ 53.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(2S)-2-amino-3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 119842941
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 91603982
tert-butyl 4-[1-[(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)propanoyl]piperidin-4-yl]piperidine-1-carboxylate
CID 57065112
2-amino-1-(4-piperidin-1-ylpiperidin-1-yl)-3-(7-propan-2-yl-1H-indazol-5-yl)propan-1-one
CID 69104765
2-amino-3-phenyl-1-(3-pyrrolidin-1-ylpyrrolidin-1-yl)propan-1-one
CID 63166900
5-[2-amino-3-oxo-3-(4-piperidin-1-ylpiperidin-1-yl)propyl]-7-ethyl-3-methyl-1H-benzimidazol-2-one
CID 69104666
N-[[[(2R)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]amino]methyl]-1-phenoxymethanesulfonamide
CID 11285418
(2R)-2-amino-4-methyl-1-(4-pyrrolidin-1-ylpiperidin-1-yl)pentan-1-one
CID 93469877
N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-oxo-1-(4-piperidin-1-ylpiperidin-1-yl)propan-2-yl]-4-[5-(4-fluorophenyl)-2-oxo-1H-imidazol-3-yl]piperidine-1-carboxamide
CID 90766151
3-amino-4-oxo-4-(4-pyrrolidin-1-ylpiperidin-1-yl)butanoic acid
CID 64895343
(2S)-2-amino-1-(4-cyclobutylpiperazin-1-yl)-3-phenylpropan-1-one
CID 119887152
2-amino-1-(4-pyrrolidin-1-ylpiperidin-1-yl)propan-1-one
CID 61041479

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one (CID 57270181) is (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is Nc1c(Br)cc(C[C@H](N)C(=O)N2CCC(N3CCCCC3)CC2)cc1Br.
What is the InChIKey of (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
The InChIKey is JZTYKHSPTFMCCV-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28Br2N4O/c20-15-10-13(11-16(21)18(15)23)12-17(22)19(26)25-8-4-14(5-9-25)24-6-2-1-3-7-24/h10-11,14,17H,1-9,12,22-23H2/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one?
(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one has a molecular weight of 488.27 g/mol, XLogP of 3.14, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 57270181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).