1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine

C27H34N2O2S — CID 175279380

IUPAC1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine
SMILESC=CC(C1CCC1)S(=O)(=O)N1CC(c2ccc3c(c2)C(Cc2ccccc2)C(NC)C3)C1
InChIInChI=1S/C27H34N2O2S/c1-3-27(20-10-7-11-20)32(30,31)29-17-23(18-29)21-12-13-22-16-26(28-2)25(24(22)15-21)14-19-8-5-4-6-9-19/h3-6,8-9,12-13,15,20,23,25-28H,1,7,10-11,14,16-18H2,2H3
InChIKeyDFFNIGGAYRFAKQ-UHFFFAOYSA-N
MW450.65 g/mol
LogP4.24
Rot. Bonds8

About 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine

1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine (PubChem CID 175279380) has the molecular formula C27H34N2O2S and a molecular weight of 450.65 g/mol. Its IUPAC name is 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine.

Molecular Properties

Compound Name1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine
PubChem CID175279380
Molecular FormulaC27H34N2O2S
Molecular Weight450.65 g/mol
Exact Mass450.23
IUPAC Name1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine
SMILESC=CC(C1CCC1)S(=O)(=O)N1CC(c2ccc3c(c2)C(Cc2ccccc2)C(NC)C3)C1
InChIInChI=1S/C27H34N2O2S/c1-3-27(20-10-7-11-20)32(30,31)29-17-23(18-29)21-12-13-22-16-26(28-2)25(24(22)15-21)14-19-8-5-4-6-9-19/h3-6,8-9,12-13,15,20,23,25-28H,1,7,10-11,14,16-18H2,2H3
InChIKeyDFFNIGGAYRFAKQ-UHFFFAOYSA-N
XLogP4.24
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.65
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine?
The IUPAC name of 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine (CID 175279380) is 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine.
What is the SMILES notation for 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine?
The canonical SMILES for 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine is C=CC(C1CCC1)S(=O)(=O)N1CC(c2ccc3c(c2)C(Cc2ccccc2)C(NC)C3)C1.
What is the InChIKey of 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine?
The InChIKey is DFFNIGGAYRFAKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H34N2O2S/c1-3-27(20-10-7-11-20)32(30,31)29-17-23(18-29)21-12-13-22-16-26(28-2)25(24(22)15-21)14-19-8-5-4-6-9-19/h3-6,8-9,12-13,15,20,23,25-28H,1,7,10-11,14,16-18H2,2H3.
What are the key properties of 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine?
1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine has a molecular weight of 450.65 g/mol, XLogP of 4.24, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-6-[1-(1-cyclobutylprop-2-enylsulfonyl)azetidin-3-yl]-N-methyl-2,3-dihydro-1H-inden-2-amine is sourced from PubChem (CID 175279380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).