2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one

C21H36N2O4 — CID 91410933

IUPAC2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one
SMILESC=O.C=O.CCC(CC)CN(C)C.Cc1ccc(C[C@H]2COC(=O)N2)cc1
InChIInChI=1S/C11H13NO2.C8H19N.2CH2O/c1-8-2-4-9(5-3-8)6-10-7-14-11(13)12-10;1-5-8(6-2)7-9(3)4;2*1-2/h2-5,10H,6-7H2,1H3,(H,12,13);8H,5-7H2,1-4H3;2*1H2/t10-;;;/m0.../s1
InChIKeyLYMGMGUCQZTZLB-KAFJHEIMSA-N
MW380.53 g/mol
LogP3.26
Rot. Bonds6

About 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one

2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one (PubChem CID 91410933) has the molecular formula C21H36N2O4 and a molecular weight of 380.53 g/mol. Its IUPAC name is 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one
PubChem CID91410933
Molecular FormulaC21H36N2O4
Molecular Weight380.53 g/mol
Exact Mass380.27
IUPAC Name2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one
SMILESC=O.C=O.CCC(CC)CN(C)C.Cc1ccc(C[C@H]2COC(=O)N2)cc1
InChIInChI=1S/C11H13NO2.C8H19N.2CH2O/c1-8-2-4-9(5-3-8)6-10-7-14-11(13)12-10;1-5-8(6-2)7-9(3)4;2*1-2/h2-5,10H,6-7H2,1H3,(H,12,13);8H,5-7H2,1-4H3;2*1H2/t10-;;;/m0.../s1
InChIKeyLYMGMGUCQZTZLB-KAFJHEIMSA-N
XLogP3.26
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.53
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
The IUPAC name of 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one (CID 91410933) is 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
The canonical SMILES for 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one is C=O.C=O.CCC(CC)CN(C)C.Cc1ccc(C[C@H]2COC(=O)N2)cc1.
What is the InChIKey of 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
The InChIKey is LYMGMGUCQZTZLB-KAFJHEIMSA-N. The full InChI is InChI=1S/C11H13NO2.C8H19N.2CH2O/c1-8-2-4-9(5-3-8)6-10-7-14-11(13)12-10;1-5-8(6-2)7-9(3)4;2*1-2/h2-5,10H,6-7H2,1H3,(H,12,13);8H,5-7H2,1-4H3;2*1H2/t10-;;;/m0.../s1.
What are the key properties of 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one?
2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one has a molecular weight of 380.53 g/mol, XLogP of 3.26, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-N,N-dimethylbutan-1-amine;formaldehyde;(4S)-4-[(4-methylphenyl)methyl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 91410933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).