N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine (PubChem CID 19759103) has the molecular formula C27H37NO6S and a molecular weight of 503.66 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine.

Molecular Properties

Compound Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine
PubChem CID	19759103
Molecular Formula	C27H37NO6S
Molecular Weight	503.66 g/mol
Exact Mass	503.23
IUPAC Name	N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine
SMILES	COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)C3=C(C(C)C)OCC3)cc2)cc1OC
InChI	InChI=1S/C27H37NO6S/c1-20(2)27-26(14-18-34-27)35(29,30)23-10-8-22(9-11-23)33-17-6-15-28(3)16-13-21-7-12-24(31-4)25(19-21)32-5/h7-12,19-20H,6,13-18H2,1-5H3
InChIKey	KXBYOMLJOICMEY-UHFFFAOYSA-N
XLogP	4.71
TPSA	74.30 Å²
H-Bond Donors
H-Bond Acceptors	7
Rotatable Bonds	13
Heavy Atoms	35
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	503.66
LogP ≤ 5	4.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

Structural Alerts	{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Related Compounds

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine?

The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine (CID 19759103) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine.

What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine?

The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)C3=C(C(C)C)OCC3)cc2)cc1OC.

What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine?

The InChIKey is KXBYOMLJOICMEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H37NO6S/c1-20(2)27-26(14-18-34-27)35(29,30)23-10-8-22(9-11-23)33-17-6-15-28(3)16-13-21-7-12-24(31-4)25(19-21)32-5/h7-12,19-20H,6,13-18H2,1-5H3.

What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine?

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine has a molecular weight of 503.66 g/mol, XLogP of 4.71, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine is sourced from PubChem (CID 19759103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).