N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride

C31H38ClNO4 — CID 22743058

IUPACN-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
SMILESCOc1ccc(-c2oc3cc(OC)ccc3c2Cc2ccc(OCCN(C(C)C)C(C)C)cc2)cc1.Cl
InChIInChI=1S/C31H37NO4.ClH/c1-21(2)32(22(3)4)17-18-35-26-11-7-23(8-12-26)19-29-28-16-15-27(34-6)20-30(28)36-31(29)24-9-13-25(33-5)14-10-24;/h7-16,20-22H,17-19H2,1-6H3;1H
InChIKeyZDGOLXFFWOFVNK-UHFFFAOYSA-N
MW524.10 g/mol
LogP7.63
Rot. Bonds11

About N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride

N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride (PubChem CID 22743058) has the molecular formula C31H38ClNO4 and a molecular weight of 524.10 g/mol. Its IUPAC name is N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
PubChem CID22743058
Molecular FormulaC31H38ClNO4
Molecular Weight524.10 g/mol
Exact Mass523.25
IUPAC NameN-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride
SMILESCOc1ccc(-c2oc3cc(OC)ccc3c2Cc2ccc(OCCN(C(C)C)C(C)C)cc2)cc1.Cl
InChIInChI=1S/C31H37NO4.ClH/c1-21(2)32(22(3)4)17-18-35-26-11-7-23(8-12-26)19-29-28-16-15-27(34-6)20-30(28)36-31(29)24-9-13-25(33-5)14-10-24;/h7-16,20-22H,17-19H2,1-6H3;1H
InChIKeyZDGOLXFFWOFVNK-UHFFFAOYSA-N
XLogP7.63
TPSA44.07 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.10
LogP ≤ 57.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
The IUPAC name of N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride (CID 22743058) is N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride.
What is the SMILES notation for N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
The canonical SMILES for N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride is COc1ccc(-c2oc3cc(OC)ccc3c2Cc2ccc(OCCN(C(C)C)C(C)C)cc2)cc1.Cl.
What is the InChIKey of N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
The InChIKey is ZDGOLXFFWOFVNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H37NO4.ClH/c1-21(2)32(22(3)4)17-18-35-26-11-7-23(8-12-26)19-29-28-16-15-27(34-6)20-30(28)36-31(29)24-9-13-25(33-5)14-10-24;/h7-16,20-22H,17-19H2,1-6H3;1H.
What are the key properties of N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride?
N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride has a molecular weight of 524.10 g/mol, XLogP of 7.63, 11 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-[[6-methoxy-2-(4-methoxyphenyl)-1-benzofuran-3-yl]methyl]phenoxy]ethyl]-N-propan-2-ylpropan-2-amine;hydrochloride is sourced from PubChem (CID 22743058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).