3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one

C19H28ClNO2 — CID 3079175

IUPAC3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one
SMILESCC(C)CN(CC(C)C)CC1CC(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C19H28ClNO2/c1-13(2)10-21(11-14(3)4)12-16-9-18(23-19(16)22)15-5-7-17(20)8-6-15/h5-8,13-14,16,18H,9-12H2,1-4H3
InChIKeyVKGQUOGVQKLUQH-UHFFFAOYSA-N
MW337.89 g/mol
LogP4.56
Rot. Bonds7

About 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one

3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one (PubChem CID 3079175) has the molecular formula C19H28ClNO2 and a molecular weight of 337.89 g/mol. Its IUPAC name is 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one.

Molecular Properties

Compound Name3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one
PubChem CID3079175
Molecular FormulaC19H28ClNO2
Molecular Weight337.89 g/mol
Exact Mass337.18
IUPAC Name3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one
SMILESCC(C)CN(CC(C)C)CC1CC(c2ccc(Cl)cc2)OC1=O
InChIInChI=1S/C19H28ClNO2/c1-13(2)10-21(11-14(3)4)12-16-9-18(23-19(16)22)15-5-7-17(20)8-6-15/h5-8,13-14,16,18H,9-12H2,1-4H3
InChIKeyVKGQUOGVQKLUQH-UHFFFAOYSA-N
XLogP4.56
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.89
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one?
The IUPAC name of 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one (CID 3079175) is 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one.
What is the SMILES notation for 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one?
The canonical SMILES for 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one is CC(C)CN(CC(C)C)CC1CC(c2ccc(Cl)cc2)OC1=O.
What is the InChIKey of 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one?
The InChIKey is VKGQUOGVQKLUQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28ClNO2/c1-13(2)10-21(11-14(3)4)12-16-9-18(23-19(16)22)15-5-7-17(20)8-6-15/h5-8,13-14,16,18H,9-12H2,1-4H3.
What are the key properties of 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one?
3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one has a molecular weight of 337.89 g/mol, XLogP of 4.56, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[bis(2-methylpropyl)amino]methyl]-5-(4-chlorophenyl)oxolan-2-one is sourced from PubChem (CID 3079175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).