but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride

C20H27Cl3N2O4 — CID 159089453

IUPACbut-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride
SMILESC=C(N)CC.Cl.O=C(N[C@H](CO)Cc1ccccc1)c1cc(Cl)c(O)c(Cl)c1O.[H][H]
InChIInChI=1S/C16H15Cl2NO4.C4H9N.ClH.H2/c17-12-7-11(14(21)13(18)15(12)22)16(23)19-10(8-20)6-9-4-2-1-3-5-9;1-3-4(2)5;;/h1-5,7,10,20-22H,6,8H2,(H,19,23);2-3,5H2,1H3;2*1H/t10-;;;/m0.../s1
InChIKeyFNXFRDAAERWWPN-KAFJHEIMSA-N
MW465.81 g/mol
LogP4.27
Rot. Bonds6

About but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride

but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride (PubChem CID 159089453) has the molecular formula C20H27Cl3N2O4 and a molecular weight of 465.81 g/mol. Its IUPAC name is but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride.

Molecular Properties

Compound Namebut-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride
PubChem CID159089453
Molecular FormulaC20H27Cl3N2O4
Molecular Weight465.81 g/mol
Exact Mass464.10
IUPAC Namebut-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride
SMILESC=C(N)CC.Cl.O=C(N[C@H](CO)Cc1ccccc1)c1cc(Cl)c(O)c(Cl)c1O.[H][H]
InChIInChI=1S/C16H15Cl2NO4.C4H9N.ClH.H2/c17-12-7-11(14(21)13(18)15(12)22)16(23)19-10(8-20)6-9-4-2-1-3-5-9;1-3-4(2)5;;/h1-5,7,10,20-22H,6,8H2,(H,19,23);2-3,5H2,1H3;2*1H/t10-;;;/m0.../s1
InChIKeyFNXFRDAAERWWPN-KAFJHEIMSA-N
XLogP4.27
TPSA115.81 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.81
LogP ≤ 54.27
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 105

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Related Compounds

2-[(3,5-dichloro-2,4-dihydroxybenzoyl)amino]-3-phenylpropanoic acid
CID 22094782
2,3-dichloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861388
2-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 42364147
2,3-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673829
2-amino-3-chloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107860587
methyl (2S)-2-[(4-amino-3,5-dichloro-2-hydroxybenzoyl)amino]-3-phenylpropanoate
CID 91517144
methyl (2S)-2-[(3,5-dichloro-2-hydroxy-4-methylbenzoyl)amino]-3-phenylpropanoate
CID 59932404
5-chloro-2-fluoro-N-(1-hydroxy-3-phenylpropan-2-yl)benzamide
CID 63260573
2,5-dichloro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]pyridine-4-carboxamide
CID 107860871
4-chloro-2-fluoro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 102673887
4-chloro-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]pyridine-3-carboxamide
CID 102673766
3-chloro-2-fluoro-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]benzamide
CID 107861450

Frequently Asked Questions

What is the IUPAC name of but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride?
The IUPAC name of but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride (CID 159089453) is but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride.
What is the SMILES notation for but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride?
The canonical SMILES for but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride is C=C(N)CC.Cl.O=C(N[C@H](CO)Cc1ccccc1)c1cc(Cl)c(O)c(Cl)c1O.[H][H].
What is the InChIKey of but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride?
The InChIKey is FNXFRDAAERWWPN-KAFJHEIMSA-N. The full InChI is InChI=1S/C16H15Cl2NO4.C4H9N.ClH.H2/c17-12-7-11(14(21)13(18)15(12)22)16(23)19-10(8-20)6-9-4-2-1-3-5-9;1-3-4(2)5;;/h1-5,7,10,20-22H,6,8H2,(H,19,23);2-3,5H2,1H3;2*1H/t10-;;;/m0.../s1.
What are the key properties of but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride?
but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride has a molecular weight of 465.81 g/mol, XLogP of 4.27, 6 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for but-1-en-2-amine;3,5-dichloro-2,4-dihydroxy-N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]benzamide;molecular hydrogen;hydrochloride is sourced from PubChem (CID 159089453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).