1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one

C24H47NO5 — CID 163268696

IUPAC1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one
SMILESCCCOCC(COCCC(=O)C(C)C)(COCCC(=O)C(C)(C)C)NC(C)(C)C
InChIInChI=1S/C24H47NO5/c1-10-13-28-16-24(25-23(7,8)9,17-29-14-11-20(26)19(2)3)18-30-15-12-21(27)22(4,5)6/h19,25H,10-18H2,1-9H3
InChIKeyXJSRMNMBDVMVLK-UHFFFAOYSA-N
MW429.64 g/mol
LogP4.19
Rot. Bonds16

About 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one

1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one (PubChem CID 163268696) has the molecular formula C24H47NO5 and a molecular weight of 429.64 g/mol. Its IUPAC name is 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one.

Molecular Properties

Compound Name1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one
PubChem CID163268696
Molecular FormulaC24H47NO5
Molecular Weight429.64 g/mol
Exact Mass429.35
IUPAC Name1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one
SMILESCCCOCC(COCCC(=O)C(C)C)(COCCC(=O)C(C)(C)C)NC(C)(C)C
InChIInChI=1S/C24H47NO5/c1-10-13-28-16-24(25-23(7,8)9,17-29-14-11-20(26)19(2)3)18-30-15-12-21(27)22(4,5)6/h19,25H,10-18H2,1-9H3
InChIKeyXJSRMNMBDVMVLK-UHFFFAOYSA-N
XLogP4.19
TPSA73.86 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds16
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.64
LogP ≤ 54.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methyl-1-[2-(2-propoxyethoxy)ethoxy]pentan-3-one
CID 140823499
4,4-dimethyl-1-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]pentan-3-one
CID 59866714
ethane;4-methyl-1-[2-(methylamino)-3-(3-oxobutoxy)-2-(3-oxobutoxymethyl)propoxy]pentan-3-one
CID 177178068
1-(2-butoxyethoxy)-4,4-dimethylpentan-3-one
CID 88916536
4,4-dimethyl-1-[2-[2-(propylamino)ethoxy]ethoxy]pentan-3-one
CID 160706434
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-2-propan-2-ylsulfanylacetamide
CID 167408697
N-[1,3-bis(4-methyl-3-oxopentoxy)-2-[(4-methyl-3-oxopentoxy)methyl]propan-2-yl]-3-methyl-3-(2-methyl-2-propan-2-yloxypropoxy)butanamide;methanol
CID 171557290
1-[2-[2-[2-(tert-butylamino)ethoxy]ethoxy]ethoxy]-4,4-dimethylpentan-3-one
CID 59078266
4-methyl-1-[2-[2-[2-(propan-2-ylamino)ethoxy]ethoxy]ethoxy]pentan-3-one
CID 135299160
N-[1-(4-methyl-3-oxopentoxy)-2-(3-oxobutoxymethyl)-3-(3-oxopentoxy)propan-2-yl]propanamide
CID 178008588
1-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-4-methylpentan-3-one
CID 176767842
1-[2-(tert-butylamino)-3-(4,4-dimethyl-3-oxopentoxy)propoxy]-4,4-dimethylpentan-3-one
CID 163420019

Frequently Asked Questions

What is the IUPAC name of 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one?
The IUPAC name of 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one (CID 163268696) is 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one.
What is the SMILES notation for 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one?
The canonical SMILES for 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one is CCCOCC(COCCC(=O)C(C)C)(COCCC(=O)C(C)(C)C)NC(C)(C)C.
What is the InChIKey of 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one?
The InChIKey is XJSRMNMBDVMVLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H47NO5/c1-10-13-28-16-24(25-23(7,8)9,17-29-14-11-20(26)19(2)3)18-30-15-12-21(27)22(4,5)6/h19,25H,10-18H2,1-9H3.
What are the key properties of 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one?
1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one has a molecular weight of 429.64 g/mol, XLogP of 4.19, 16 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(tert-butylamino)-2-[(4-methyl-3-oxopentoxy)methyl]-3-propoxypropoxy]-4,4-dimethylpentan-3-one is sourced from PubChem (CID 163268696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).