1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one

C31H62N2O4 — CID 138737622

IUPAC1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one
SMILESCCCCC(C)(CCC)C(C)(CC)C(=O)COCCOCCNC(C)(C)C(=O)C(C)(C)CC(C)(C)CN
InChIInChI=1S/C31H62N2O4/c1-12-15-17-30(10,16-13-2)31(11,14-3)25(34)22-37-21-20-36-19-18-33-29(8,9)26(35)28(6,7)23-27(4,5)24-32/h33H,12-24,32H2,1-11H3
InChIKeyIZZLYJFFVJWGCI-UHFFFAOYSA-N
MW526.85 g/mol
LogP6.34
Rot. Bonds22

About 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one

1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one (PubChem CID 138737622) has the molecular formula C31H62N2O4 and a molecular weight of 526.85 g/mol. Its IUPAC name is 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one.

Molecular Properties

Compound Name1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one
PubChem CID138737622
Molecular FormulaC31H62N2O4
Molecular Weight526.85 g/mol
Exact Mass526.47
IUPAC Name1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one
SMILESCCCCC(C)(CCC)C(C)(CC)C(=O)COCCOCCNC(C)(C)C(=O)C(C)(C)CC(C)(C)CN
InChIInChI=1S/C31H62N2O4/c1-12-15-17-30(10,16-13-2)31(11,14-3)25(34)22-37-21-20-36-19-18-33-29(8,9)26(35)28(6,7)23-27(4,5)24-32/h33H,12-24,32H2,1-11H3
InChIKeyIZZLYJFFVJWGCI-UHFFFAOYSA-N
XLogP6.34
TPSA90.65 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds22
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.85
LogP ≤ 56.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one with MolForge

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Related Compounds

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4-butyl-4-methyl-1-[2-[2-(2-methylpentan-2-ylamino)ethoxy]ethoxy]nonan-3-one
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1-[2-[2-(2-methylbutan-2-ylamino)ethoxy]ethoxy]pentan-2-one
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1-(2-butoxyethoxy)-3,3-dimethylbutan-2-one
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1-[2-[2-(2-aminopropan-2-ylamino)ethoxy]ethoxy]-3,3,4-trimethylpentan-2-one
CID 167053489
1-[2-(2-methoxyethoxy)ethoxy]-3,3-dimethylpentan-2-one
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N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]formamide;ethane;2,2,4,4-tetramethylhexanoic acid
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Frequently Asked Questions

What is the IUPAC name of 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one?
The IUPAC name of 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one (CID 138737622) is 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one.
What is the SMILES notation for 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one?
The canonical SMILES for 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one is CCCCC(C)(CCC)C(C)(CC)C(=O)COCCOCCNC(C)(C)C(=O)C(C)(C)CC(C)(C)CN.
What is the InChIKey of 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one?
The InChIKey is IZZLYJFFVJWGCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H62N2O4/c1-12-15-17-30(10,16-13-2)31(11,14-3)25(34)22-37-21-20-36-19-18-33-29(8,9)26(35)28(6,7)23-27(4,5)24-32/h33H,12-24,32H2,1-11H3.
What are the key properties of 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one?
1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one has a molecular weight of 526.85 g/mol, XLogP of 6.34, 22 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[2-[(7-amino-2,4,4,6,6-pentamethyl-3-oxoheptan-2-yl)amino]ethoxy]ethoxy]-3-ethyl-3,4-dimethyl-4-propyloctan-2-one is sourced from PubChem (CID 138737622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).