[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate

C18H28N2O3 — CID 59656956

IUPAC[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCNC(CC(C)C)C(=O)Nc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C18H28N2O3/c1-11(2)7-16(19-6)18(22)20-17-12(3)8-15(9-13(17)4)10-23-14(5)21/h8-9,11,16,19H,7,10H2,1-6H3,(H,20,22)
InChIKeyBWXKFKKBVBTMJS-UHFFFAOYSA-N
MW320.43 g/mol
LogP2.94
Rot. Bonds7

About [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate

[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate (PubChem CID 59656956) has the molecular formula C18H28N2O3 and a molecular weight of 320.43 g/mol. Its IUPAC name is [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate.

Molecular Properties

Compound Name[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate
PubChem CID59656956
Molecular FormulaC18H28N2O3
Molecular Weight320.43 g/mol
Exact Mass320.21
IUPAC Name[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate
SMILESCNC(CC(C)C)C(=O)Nc1c(C)cc(COC(C)=O)cc1C
InChIInChI=1S/C18H28N2O3/c1-11(2)7-16(19-6)18(22)20-17-12(3)8-15(9-13(17)4)10-23-14(5)21/h8-9,11,16,19H,7,10H2,1-6H3,(H,20,22)
InChIKeyBWXKFKKBVBTMJS-UHFFFAOYSA-N
XLogP2.94
TPSA67.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.43
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-(2,6-dimethylphenyl)-4-methyl-2-(methylamino)pentanamide
CID 110838096
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl acetate
CID 59656937
[3,5-dimethyl-4-(propan-2-ylamino)phenyl]methyl acetate
CID 59656979
[4-(acetyloxymethyl)-2,6-dimethylphenyl] 2-(methylamino)propanoate
CID 59656939
N,4-dimethyl-2-(methylamino)pentanamide
CID 72516454
[3,5-dimethyl-4-[2-[[3-methyl-3-[3-methyl-3-(methylamino)butoxy]butanoyl]amino]propanoylamino]phenyl]methyl acetate
CID 142952721
benzyl N-[(2R)-1-(3,4-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 7298999
ethane;N-(4-ethylphenyl)-4-methyl-2-(methylamino)pentanamide;molecular hydrogen
CID 142243925
benzyl N-[1-(3,5-dimethylanilino)-4-methyl-1-oxopentan-2-yl]carbamate
CID 14440813
[3,5-dimethyl-4-[[2-(methylamino)acetyl]amino]phenyl]methyl carbonobromidate
CID 89297635
[4-[[1-hydroxy-2-(methylamino)propyl]amino]-3,5-dimethylphenyl]methoxymethanethioic S-acid
CID 142164465
4-methyl-2-[(2,4,6-trimethylphenyl)carbamoylamino]pentanoic acid
CID 61181835

Frequently Asked Questions

What is the IUPAC name of [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate?
The IUPAC name of [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate (CID 59656956) is [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate.
What is the SMILES notation for [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate?
The canonical SMILES for [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate is CNC(CC(C)C)C(=O)Nc1c(C)cc(COC(C)=O)cc1C.
What is the InChIKey of [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate?
The InChIKey is BWXKFKKBVBTMJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O3/c1-11(2)7-16(19-6)18(22)20-17-12(3)8-15(9-13(17)4)10-23-14(5)21/h8-9,11,16,19H,7,10H2,1-6H3,(H,20,22).
What are the key properties of [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate?
[3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate has a molecular weight of 320.43 g/mol, XLogP of 2.94, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3,5-dimethyl-4-[[4-methyl-2-(methylamino)pentanoyl]amino]phenyl]methyl acetate is sourced from PubChem (CID 59656956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).