1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol

C25H31NO5 — CID 88826866

IUPAC1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol
SMILESC=COOCCc1cc2cccc(OCC(O)CN(Cc3ccccc3)C(C)C)c2o1
InChIInChI=1S/C25H31NO5/c1-4-29-30-14-13-23-15-21-11-8-12-24(25(21)31-23)28-18-22(27)17-26(19(2)3)16-20-9-6-5-7-10-20/h4-12,15,19,22,27H,1,13-14,16-18H2,2-3H3
InChIKeyRSEVLJJHXNMSQV-UHFFFAOYSA-N
MW425.53 g/mol
LogP4.72
Rot. Bonds13

About 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol

1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol (PubChem CID 88826866) has the molecular formula C25H31NO5 and a molecular weight of 425.53 g/mol. Its IUPAC name is 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol.

Molecular Properties

Compound Name1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol
PubChem CID88826866
Molecular FormulaC25H31NO5
Molecular Weight425.53 g/mol
Exact Mass425.22
IUPAC Name1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol
SMILESC=COOCCc1cc2cccc(OCC(O)CN(Cc3ccccc3)C(C)C)c2o1
InChIInChI=1S/C25H31NO5/c1-4-29-30-14-13-23-15-21-11-8-12-24(25(21)31-23)28-18-22(27)17-26(19(2)3)16-20-9-6-5-7-10-20/h4-12,15,19,22,27H,1,13-14,16-18H2,2-3H3
InChIKeyRSEVLJJHXNMSQV-UHFFFAOYSA-N
XLogP4.72
TPSA64.30 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.53
LogP ≤ 54.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

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Related Compounds

4-[3-[benzyl(propan-2-yl)amino]-2-hydroxypropoxy]fluoren-9-one
CID 154099548
(2R)-1-[(4-fluorophenyl)methyl-propan-2-ylamino]-3-(2-methylphenoxy)propan-2-ol
CID 93164105
1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
CID 4303952
(2S)-1-[benzyl(propan-2-yl)amino]-3-[2-[(3-methyl-1,2,4-oxadiazol-5-yl)methoxy]phenoxy]propan-2-ol
CID 7038425
(2S)-1-[benzyl(propan-2-yl)amino]-3-(3-methylphenoxy)propan-2-ol
CID 125487705
9-[3-[benzyl(propan-2-yl)amino]-2-hydroxypropoxy]furo[3,2-g]chromen-5-one
CID 23620493
1-[benzyl(methyl)amino]-3-(2-methylphenoxy)propan-2-ol
CID 117067141
1-[benzyl(propan-2-yl)amino]-3-(2-methylpropoxy)propan-2-ol
CID 24713905
(2R)-1-[[(2S)-butan-2-yl]-[(3-methylphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 99732486
1-(7-ethoxy-1-benzofuran-2-yl)propan-2-ol
CID 82264246
1-[2,2-diethoxyethyl(propan-2-yl)amino]-3-naphthalen-1-yloxypropan-2-ol
CID 21416658
1-[butan-2-yl-[(4-methoxyphenyl)methyl]amino]-3-(2-methylphenoxy)propan-2-ol
CID 46007607

Frequently Asked Questions

What is the IUPAC name of 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol?
The IUPAC name of 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol (CID 88826866) is 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol.
What is the SMILES notation for 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol?
The canonical SMILES for 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol is C=COOCCc1cc2cccc(OCC(O)CN(Cc3ccccc3)C(C)C)c2o1.
What is the InChIKey of 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol?
The InChIKey is RSEVLJJHXNMSQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31NO5/c1-4-29-30-14-13-23-15-21-11-8-12-24(25(21)31-23)28-18-22(27)17-26(19(2)3)16-20-9-6-5-7-10-20/h4-12,15,19,22,27H,1,13-14,16-18H2,2-3H3.
What are the key properties of 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol?
1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol has a molecular weight of 425.53 g/mol, XLogP of 4.72, 13 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[benzyl(propan-2-yl)amino]-3-[[2-(2-ethenylperoxyethyl)-1-benzofuran-7-yl]oxy]propan-2-ol is sourced from PubChem (CID 88826866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).