N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine

C34H44N2O5S — CID 15163122

IUPACN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C34H44N2O5S/c1-6-7-19-35(22-18-27-12-17-32(39-4)33(24-27)40-5)20-10-23-41-28-13-15-29(16-14-28)42(37,38)34-30(26(2)3)25-36-21-9-8-11-31(34)36/h8-9,11-17,21,24-26H,6-7,10,18-20,22-23H2,1-5H3
InChIKeyQHNUISCZXZMMPD-UHFFFAOYSA-N
MW592.80 g/mol
LogP7.03
Rot. Bonds16

About N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine

N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (PubChem CID 15163122) has the molecular formula C34H44N2O5S and a molecular weight of 592.80 g/mol. Its IUPAC name is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.

Molecular Properties

Compound NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
PubChem CID15163122
Molecular FormulaC34H44N2O5S
Molecular Weight592.80 g/mol
Exact Mass592.30
IUPAC NameN-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
SMILESCCCCN(CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1)CCc1ccc(OC)c(OC)c1
InChIInChI=1S/C34H44N2O5S/c1-6-7-19-35(22-18-27-12-17-32(39-4)33(24-27)40-5)20-10-23-41-28-13-15-29(16-14-28)42(37,38)34-30(26(2)3)25-36-21-9-8-11-31(34)36/h8-9,11-17,21,24-26H,6-7,10,18-20,22-23H2,1-5H3
InChIKeyQHNUISCZXZMMPD-UHFFFAOYSA-N
XLogP7.03
TPSA69.48 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500592.80
LogP ≤ 57.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The IUPAC name of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine (CID 15163122) is N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine.
What is the SMILES notation for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The canonical SMILES for N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is CCCCN(CCCOc1ccc(S(=O)(=O)c2c(C(C)C)cn3ccccc23)cc1)CCc1ccc(OC)c(OC)c1.
What is the InChIKey of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
The InChIKey is QHNUISCZXZMMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H44N2O5S/c1-6-7-19-35(22-18-27-12-17-32(39-4)33(24-27)40-5)20-10-23-41-28-13-15-29(16-14-28)42(37,38)34-30(26(2)3)25-36-21-9-8-11-31(34)36/h8-9,11-17,21,24-26H,6-7,10,18-20,22-23H2,1-5H3.
What are the key properties of N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine?
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine has a molecular weight of 592.80 g/mol, XLogP of 7.03, 16 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-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine is sourced from PubChem (CID 15163122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).