1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride

C31H44Cl2N2O5 — CID 157492758

IUPAC1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride
SMILESCCCC(=O)O.COc1ccccc1OCC(O)CNC(C)(C)CNC(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C27H34N2O3.C4H8O2.2ClH/c1-27(2,29-18-23(30)19-32-25-17-11-10-16-24(25)31-3)20-28-26(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-2-3-4(5)6;;/h4-17,23,26,28-30H,18-20H2,1-3H3;2-3H2,1H3,(H,5,6);2*1H
InChIKeyBXLZRQXTOVKQBR-UHFFFAOYSA-N
MW595.61 g/mol
LogP5.90
Rot. Bonds14

About 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride

1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride (PubChem CID 157492758) has the molecular formula C31H44Cl2N2O5 and a molecular weight of 595.61 g/mol. Its IUPAC name is 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride.

Molecular Properties

Compound Name1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride
PubChem CID157492758
Molecular FormulaC31H44Cl2N2O5
Molecular Weight595.61 g/mol
Exact Mass594.26
IUPAC Name1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride
SMILESCCCC(=O)O.COc1ccccc1OCC(O)CNC(C)(C)CNC(c1ccccc1)c1ccccc1.Cl.Cl
InChIInChI=1S/C27H34N2O3.C4H8O2.2ClH/c1-27(2,29-18-23(30)19-32-25-17-11-10-16-24(25)31-3)20-28-26(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-2-3-4(5)6;;/h4-17,23,26,28-30H,18-20H2,1-3H3;2-3H2,1H3,(H,5,6);2*1H
InChIKeyBXLZRQXTOVKQBR-UHFFFAOYSA-N
XLogP5.90
TPSA100.05 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500595.61
LogP ≤ 55.90
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

N-benzhydryl-2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N,2-dimethylpropanamide;hydrochloride
CID 67865663
(2R)-1-[[1-[benzhydryl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 18646864
1-(3-ethylpentan-3-ylamino)-3-(2-methoxyphenoxy)propan-2-ol
CID 65038779
[4-[[2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-2-methylpropyl]amino]-4-oxobutan-2-yl] nitrate
CID 70399450
1-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenyl]butan-1-one;oxalic acid
CID 117068857
1-[[1-[2,2-diphenylethyl(methyl)amino]-2-methylpropan-2-yl]amino]-3-(2-propoxyphenoxy)propan-2-ol
CID 19823550
3-[3-[2-hydroxy-3-(2-methylbutan-2-ylamino)propoxy]-4-methoxyphenyl]-1-(3,4,5-trimethoxyphenyl)propan-1-one;hydrochloride
CID 161436515
(2R)-1-[[(2R)-butan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol
CID 40840939
2-[2-[3-(tert-butylamino)-2-hydroxypropoxy]phenoxy]acetamide
CID 10424650
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-N-methylacetamide
CID 60901229
3-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-[(2-methylpropan-2-yl)oxy]propanamide
CID 91518700
2-[[2-hydroxy-3-(2-methoxyphenoxy)propyl]amino]-3-methylbutanamide
CID 103914023

Frequently Asked Questions

What is the IUPAC name of 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride?
The IUPAC name of 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride (CID 157492758) is 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride.
What is the SMILES notation for 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride?
The canonical SMILES for 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride is CCCC(=O)O.COc1ccccc1OCC(O)CNC(C)(C)CNC(c1ccccc1)c1ccccc1.Cl.Cl.
What is the InChIKey of 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride?
The InChIKey is BXLZRQXTOVKQBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O3.C4H8O2.2ClH/c1-27(2,29-18-23(30)19-32-25-17-11-10-16-24(25)31-3)20-28-26(21-12-6-4-7-13-21)22-14-8-5-9-15-22;1-2-3-4(5)6;;/h4-17,23,26,28-30H,18-20H2,1-3H3;2-3H2,1H3,(H,5,6);2*1H.
What are the key properties of 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride?
1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride has a molecular weight of 595.61 g/mol, XLogP of 5.90, 14 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[1-(benzhydrylamino)-2-methylpropan-2-yl]amino]-3-(2-methoxyphenoxy)propan-2-ol;butanoic acid;dihydrochloride is sourced from PubChem (CID 157492758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).