N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride

C37H43ClN2O5S — CID 19878298

IUPACN-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCOc1c(C)cc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C37H42N2O5S.ClH/c1-27(2)33-25-39-21-9-8-13-34(39)37(33)45(40,41)32-16-14-31(15-17-32)43-22-10-19-38-20-18-30-23-28(3)36(42-4)35(24-30)44-26-29-11-6-5-7-12-29;/h5-9,11-17,21,23-25,27,38H,10,18-20,22,26H2,1-4H3;1H
InChIKeyHBOMAQYVENFBNT-UHFFFAOYSA-N
MW663.28 g/mol
LogP7.81
Rot. Bonds15

About N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride

N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (PubChem CID 19878298) has the molecular formula C37H43ClN2O5S and a molecular weight of 663.28 g/mol. Its IUPAC name is N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.

Molecular Properties

Compound NameN-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
PubChem CID19878298
Molecular FormulaC37H43ClN2O5S
Molecular Weight663.28 g/mol
Exact Mass662.26
IUPAC NameN-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride
SMILESCOc1c(C)cc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OCc1ccccc1.Cl
InChIInChI=1S/C37H42N2O5S.ClH/c1-27(2)33-25-39-21-9-8-13-34(39)37(33)45(40,41)32-16-14-31(15-17-32)43-22-10-19-38-20-18-30-23-28(3)36(42-4)35(24-30)44-26-29-11-6-5-7-12-29;/h5-9,11-17,21,23-25,27,38H,10,18-20,22,26H2,1-4H3;1H
InChIKeyHBOMAQYVENFBNT-UHFFFAOYSA-N
XLogP7.81
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500663.28
LogP ≤ 57.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Fantofarone
CID 119349
N-(3,4-dimethoxyphenethyl)-3-(4-(3-isopropyl-1-methyl-1H-indol-2-ylsulfonyl)phenoxy)-N-methylpropan-1-amine
CID 9850876
SR 33805
CID 129426
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-3-yl)sulfonylphenoxy]propan-1-amine
CID 10007739
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 10030117
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-3-[4-(1-methyl-2-propan-2-ylindol-3-yl)sulfonylphenoxy]propan-1-amine
CID 10482691
N-pentyl-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]pentan-1-amine
CID 13938132
N-[2-(3,4-dimethoxyphenyl)ethyl]-N-[3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propyl]butan-1-amine
CID 15163122
N-[2-(3,5-dimethoxyphenyl)ethyl]-N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 15163126
N-[2-(3,5-dimethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine
CID 15163127
N-methyl-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4,5-trimethoxyphenyl)ethyl]propan-1-amine
CID 15163128
3-[4-(2-cyclopropylindolizin-1-yl)sulfonylphenoxy]-N-[2-(3,4-dimethoxyphenyl)ethyl]-N-methylpropan-1-amine
CID 15163129

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The IUPAC name of N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride (CID 19878298) is N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride.
What is the SMILES notation for N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The canonical SMILES for N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is COc1c(C)cc(CCNCCCOc2ccc(S(=O)(=O)c3c(C(C)C)cn4ccccc34)cc2)cc1OCc1ccccc1.Cl.
What is the InChIKey of N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
The InChIKey is HBOMAQYVENFBNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H42N2O5S.ClH/c1-27(2)33-25-39-21-9-8-13-34(39)37(33)45(40,41)32-16-14-31(15-17-32)43-22-10-19-38-20-18-30-23-28(3)36(42-4)35(24-30)44-26-29-11-6-5-7-12-29;/h5-9,11-17,21,23-25,27,38H,10,18-20,22,26H2,1-4H3;1H.
What are the key properties of N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride?
N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride has a molecular weight of 663.28 g/mol, XLogP of 7.81, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-methoxy-3-methyl-5-phenylmethoxyphenyl)ethyl]-3-[4-(2-propan-2-ylindolizin-1-yl)sulfonylphenoxy]propan-1-amine;hydrochloride is sourced from PubChem (CID 19878298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).