N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine

C34H44N2O6S — CID 24896403

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4cc(C)c(OC)c(C)c34)cc2)cc1OC
InChIInChI=1S/C34H44N2O6S/c1-23(2)29-22-36-21-24(3)33(41-8)25(4)32(36)34(29)43(37,38)28-13-11-27(12-14-28)42-19-9-17-35(5)18-16-26-10-15-30(39-6)31(20-26)40-7/h10-15,20-23H,9,16-19H2,1-8H3
InChIKeyZIZIVPAAEXHUSL-UHFFFAOYSA-N
MW608.80 g/mol
LogP6.48
Rot. Bonds14

About N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine (PubChem CID 24896403) has the molecular formula C34H44N2O6S and a molecular weight of 608.80 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine
PubChem CID24896403
Molecular FormulaC34H44N2O6S
Molecular Weight608.80 g/mol
Exact Mass608.29
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine
SMILESCOc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4cc(C)c(OC)c(C)c34)cc2)cc1OC
InChIInChI=1S/C34H44N2O6S/c1-23(2)29-22-36-21-24(3)33(41-8)25(4)32(36)34(29)43(37,38)28-13-11-27(12-14-28)42-19-9-17-35(5)18-16-26-10-15-30(39-6)31(20-26)40-7/h10-15,20-23H,9,16-19H2,1-8H3
InChIKeyZIZIVPAAEXHUSL-UHFFFAOYSA-N
XLogP6.48
TPSA78.71 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500608.80
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-[(2-propan-2-yl-1-benzofuran-3-yl)sulfonyl]phenoxy]butan-1-amine
CID 152759009
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
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-[(5-propan-2-yl-2,3-dihydrofuran-4-yl)sulfonyl]phenoxy]propan-1-amine;oxalic acid
CID 19759102
N-[2-(3,4-dimethoxy-5-methylphenyl)ethyl]-N-methyl-3-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
CID 19878306
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-(4-pyridin-2-ylsulfonylphenoxy)propan-1-amine;oxalic acid
CID 19759124
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-4-[4-(1-methyl-3-propan-2-ylindol-2-yl)sulfonylphenyl]butan-1-amine
CID 58693482
2-(3,4-dimethoxyphenyl)-N-methyl-N-[2-(4-nitrophenoxy)ethyl]ethanamine
CID 18789949
1-(4-methoxyphenyl)sulfonyl-8-methyl-2-propan-2-ylindolizine
CID 14751730
2-methyl-N-[3-[4-(8-methyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]propan-1-amine
CID 57317450
3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propane-1-thiol
CID 115225219
3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 142696829
N-(chloromethyl)-2-(4-methoxy-3-propan-2-ylphenyl)-N-methylethanamine
CID 115263486

Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine (CID 24896403) is N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine is COc1ccc(CCN(C)CCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4cc(C)c(OC)c(C)c34)cc2)cc1OC.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine?
The InChIKey is ZIZIVPAAEXHUSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O6S/c1-23(2)29-22-36-21-24(3)33(41-8)25(4)32(36)34(29)43(37,38)28-13-11-27(12-14-28)42-19-9-17-35(5)18-16-26-10-15-30(39-6)31(20-26)40-7/h10-15,20-23H,9,16-19H2,1-8H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine has a molecular weight of 608.80 g/mol, XLogP of 6.48, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[4-(7-methoxy-6,8-dimethyl-2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-methylpropan-1-amine is sourced from PubChem (CID 24896403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).