N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine

C22H33N3O3S — CID 30852512

IUPACN-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
SMILESCOCCCn1c(CN(C)CCc2ccccc2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C22H33N3O3S/c1-24(15-13-19-9-4-3-5-10-19)18-20-17-23-22(25(20)14-8-16-28-2)29(26,27)21-11-6-7-12-21/h3-5,9-10,17,21H,6-8,11-16,18H2,1-2H3
InChIKeyXYDGQXJFMCHWAD-UHFFFAOYSA-N
MW419.59 g/mol
LogP3.31
Rot. Bonds11

About N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine

N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine (PubChem CID 30852512) has the molecular formula C22H33N3O3S and a molecular weight of 419.59 g/mol. Its IUPAC name is N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine.

Molecular Properties

Compound NameN-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
PubChem CID30852512
Molecular FormulaC22H33N3O3S
Molecular Weight419.59 g/mol
Exact Mass419.22
IUPAC NameN-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine
SMILESCOCCCn1c(CN(C)CCc2ccccc2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C22H33N3O3S/c1-24(15-13-19-9-4-3-5-10-19)18-20-17-23-22(25(20)14-8-16-28-2)29(26,27)21-11-6-7-12-21/h3-5,9-10,17,21H,6-8,11-16,18H2,1-2H3
InChIKeyXYDGQXJFMCHWAD-UHFFFAOYSA-N
XLogP3.31
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500419.59
LogP ≤ 53.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The IUPAC name of N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine (CID 30852512) is N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine.
What is the SMILES notation for N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The canonical SMILES for N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine is COCCCn1c(CN(C)CCc2ccccc2)cnc1S(=O)(=O)C1CCCC1.
What is the InChIKey of N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
The InChIKey is XYDGQXJFMCHWAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H33N3O3S/c1-24(15-13-19-9-4-3-5-10-19)18-20-17-23-22(25(20)14-8-16-28-2)29(26,27)21-11-6-7-12-21/h3-5,9-10,17,21H,6-8,11-16,18H2,1-2H3.
What are the key properties of N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine?
N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine has a molecular weight of 419.59 g/mol, XLogP of 3.31, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-N-methyl-2-phenylethanamine is sourced from PubChem (CID 30852512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).