(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one

C19H28Br2N4O2 — CID 91603982

IUPAC(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCN1CCC(N2CCN(C(=O)[C@@H](N)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C19H28Br2N4O2/c1-23-4-2-14(3-5-23)24-6-8-25(9-7-24)19(27)17(22)12-13-10-15(20)18(26)16(21)11-13/h10-11,14,17,26H,2-9,12,22H2,1H3/t17-/m0/s1
InChIKeyPAMKHTJCOGZMTQ-KRWDZBQOSA-N
MW504.27 g/mol
LogP2.03
Rot. Bonds4

About (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one

(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one (PubChem CID 91603982) has the molecular formula C19H28Br2N4O2 and a molecular weight of 504.27 g/mol. Its IUPAC name is (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
PubChem CID91603982
Molecular FormulaC19H28Br2N4O2
Molecular Weight504.27 g/mol
Exact Mass502.06
IUPAC Name(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
SMILESCN1CCC(N2CCN(C(=O)[C@@H](N)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1
InChIInChI=1S/C19H28Br2N4O2/c1-23-4-2-14(3-5-23)24-6-8-25(9-7-24)19(27)17(22)12-13-10-15(20)18(26)16(21)11-13/h10-11,14,17,26H,2-9,12,22H2,1H3/t17-/m0/s1
InChIKeyPAMKHTJCOGZMTQ-KRWDZBQOSA-N
XLogP2.03
TPSA73.04 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500504.27
LogP ≤ 52.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2S)-2-amino-3-(4-amino-3,5-dibromophenyl)-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 57270181
(2R)-1-(4-cyclopentylpiperazin-1-yl)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methylpropan-1-one
CID 123150014
(2R)-2-amino-3-[3-ethyl-4-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one
CID 160925507
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-3-pyridin-2-ylpropan-1-one;tetrahydrochloride
CID 21060502
(2S)-2-amino-1-(4-cyclobutylpiperazin-1-yl)-3-phenylpropan-1-one
CID 119887152
(2-hydroxyphenyl) N-[(2S)-3-(4-amino-3,5-dibromophenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]sulfamate
CID 57177431
(2R)-3-(3,5-dibromo-4-hydroxyphenyl)-2-methyl-1-[4-[4-methyl-4-(trifluoromethyl)piperidin-1-yl]piperidin-1-yl]propan-1-one
CID 123847268
(2S)-2-amino-1-(4-methylpiperazin-1-yl)-3-phenylpropan-1-one
CID 2087046
(2S)-2-amino-3-phenyl-1-(4-piperidin-1-ylpiperidin-1-yl)propan-1-one
CID 119842941
ethane;4-(1-methylpiperidin-4-yl)piperazine-1-carboxamide
CID 143900234
2-amino-N-[1-(1-methylpiperidin-4-yl)piperidin-4-yl]-3-phenylpropanamide
CID 119868626
[(2R)-3-[4-amino-3-chloro-5-(trifluoromethyl)phenyl]-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]-1-oxopropan-2-yl]azanide
CID 162088372

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one (CID 91603982) is (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one is CN1CCC(N2CCN(C(=O)[C@@H](N)Cc3cc(Br)c(O)c(Br)c3)CC2)CC1.
What is the InChIKey of (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
The InChIKey is PAMKHTJCOGZMTQ-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H28Br2N4O2/c1-23-4-2-14(3-5-23)24-6-8-25(9-7-24)19(27)17(22)12-13-10-15(20)18(26)16(21)11-13/h10-11,14,17,26H,2-9,12,22H2,1H3/t17-/m0/s1.
What are the key properties of (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one?
(2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one has a molecular weight of 504.27 g/mol, XLogP of 2.03, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(3,5-dibromo-4-hydroxyphenyl)-1-[4-(1-methylpiperidin-4-yl)piperazin-1-yl]propan-1-one is sourced from PubChem (CID 91603982), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).