1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

C27H37NO5 — CID 69040052

IUPAC1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCCCCN(CCO)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C27H37NO5/c1-6-7-16-28(17-18-29)23(19-8-12-21(13-9-19)24(30)26(2,3)32)20-10-14-22(15-11-20)25(31)27(4,5)33/h8-15,23,29,32-33H,6-7,16-18H2,1-5H3
InChIKeyOJZBEQAAMKVRLX-UHFFFAOYSA-N
MW455.60 g/mol
LogP3.78
Rot. Bonds12

About 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one

1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (PubChem CID 69040052) has the molecular formula C27H37NO5 and a molecular weight of 455.60 g/mol. Its IUPAC name is 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.

Molecular Properties

Compound Name1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
PubChem CID69040052
Molecular FormulaC27H37NO5
Molecular Weight455.60 g/mol
Exact Mass455.27
IUPAC Name1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
SMILESCCCCN(CCO)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1
InChIInChI=1S/C27H37NO5/c1-6-7-16-28(17-18-29)23(19-8-12-21(13-9-19)24(30)26(2,3)32)20-10-14-22(15-11-20)25(31)27(4,5)33/h8-15,23,29,32-33H,6-7,16-18H2,1-5H3
InChIKeyOJZBEQAAMKVRLX-UHFFFAOYSA-N
XLogP3.78
TPSA98.07 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.60
LogP ≤ 53.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one with MolForge

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Related Compounds

1-[4-[[ethyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69034883
3-[benzhydryl(butyl)amino]propan-1-ol
CID 56583759
1-[4-[bis(2-hydroxyethyl)amino]phenyl]-2-hydroxy-2-methylpropan-1-one
CID 69093819
2-hydroxy-1-[4-[1-[4-(2-hydroxy-2-methylpropanoyl)phenyl]propyl]phenyl]-2-methylpropan-1-one
CID 173118235
2-hydroxy-1-[4-[6-hydroxyhexoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69038874
2-hydroxy-1-[4-[2-[2-hydroxyethyl(methyl)amino]ethoxy-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-methylpropan-1-one
CID 69039591
bis[2-[bis[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl-methylamino]ethyl] oxalate
CID 140510984
1-(4-decylphenyl)-2-hydroxy-2-methylpropan-1-one
CID 22182131
2-[butyl(2-hydroxyethyl)amino]-2-phenylacetic acid
CID 61446531
2-hydroxy-1-[4-(1-hydroxyethyl)phenyl]-2-methylpropan-1-one
CID 66718665
2-hydroxy-1-[4-[[4-(2-hydroxy-2-methylpropanoyl)phenyl]-triethylsilyloxymethyl]phenyl]-2-methylpropan-1-one
CID 69038350
4-ethyl-2-hydroxy-7-[4-(2-hydroxy-2-methylpropanoyl)phenyl]-2-methylheptan-3-one
CID 118389519

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The IUPAC name of 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one (CID 69040052) is 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one.
What is the SMILES notation for 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The canonical SMILES for 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is CCCCN(CCO)C(c1ccc(C(=O)C(C)(C)O)cc1)c1ccc(C(=O)C(C)(C)O)cc1.
What is the InChIKey of 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
The InChIKey is OJZBEQAAMKVRLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO5/c1-6-7-16-28(17-18-29)23(19-8-12-21(13-9-19)24(30)26(2,3)32)20-10-14-22(15-11-20)25(31)27(4,5)33/h8-15,23,29,32-33H,6-7,16-18H2,1-5H3.
What are the key properties of 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one?
1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one has a molecular weight of 455.60 g/mol, XLogP of 3.78, 12 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[butyl(2-hydroxyethyl)amino]-[4-(2-hydroxy-2-methylpropanoyl)phenyl]methyl]phenyl]-2-hydroxy-2-methylpropan-1-one is sourced from PubChem (CID 69040052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).