N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine

C19H33N3O5S — CID 45238384

IUPACN-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
SMILESCOCCCn1c(CN(C)CC2COCCO2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C19H33N3O5S/c1-21(14-17-15-26-10-11-27-17)13-16-12-20-19(22(16)8-5-9-25-2)28(23,24)18-6-3-4-7-18/h12,17-18H,3-11,13-15H2,1-2H3
InChIKeyKMMVHVCEWPPSBU-UHFFFAOYSA-N
MW415.56 g/mol
LogP1.48
Rot. Bonds10

About N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine

N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine (PubChem CID 45238384) has the molecular formula C19H33N3O5S and a molecular weight of 415.56 g/mol. Its IUPAC name is N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine.

Molecular Properties

Compound NameN-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
PubChem CID45238384
Molecular FormulaC19H33N3O5S
Molecular Weight415.56 g/mol
Exact Mass415.21
IUPAC NameN-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine
SMILESCOCCCn1c(CN(C)CC2COCCO2)cnc1S(=O)(=O)C1CCCC1
InChIInChI=1S/C19H33N3O5S/c1-21(14-17-15-26-10-11-27-17)13-16-12-20-19(22(16)8-5-9-25-2)28(23,24)18-6-3-4-7-18/h12,17-18H,3-11,13-15H2,1-2H3
InChIKeyKMMVHVCEWPPSBU-UHFFFAOYSA-N
XLogP1.48
TPSA82.89 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.56
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The IUPAC name of N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine (CID 45238384) is N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine.
What is the SMILES notation for N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The canonical SMILES for N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine is COCCCn1c(CN(C)CC2COCCO2)cnc1S(=O)(=O)C1CCCC1.
What is the InChIKey of N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
The InChIKey is KMMVHVCEWPPSBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H33N3O5S/c1-21(14-17-15-26-10-11-27-17)13-16-12-20-19(22(16)8-5-9-25-2)28(23,24)18-6-3-4-7-18/h12,17-18H,3-11,13-15H2,1-2H3.
What are the key properties of N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine?
N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine has a molecular weight of 415.56 g/mol, XLogP of 1.48, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-cyclopentylsulfonyl-3-(3-methoxypropyl)imidazol-4-yl]methyl]-1-(1,4-dioxan-2-yl)-N-methylmethanamine is sourced from PubChem (CID 45238384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).