N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide

C23H46N2O2 — CID 121263966

IUPACN-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide
SMILESCCCCNC(=O)C(C)(C)CC(C)(C)N(CCC(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C23H46N2O2/c1-11-12-14-24-20(27)22(7,8)17-23(9,10)25(15-13-18(2)3)19(26)16-21(4,5)6/h18H,11-17H2,1-10H3,(H,24,27)
InChIKeyWXFOMSBTAVVODQ-UHFFFAOYSA-N
MW382.63 g/mol
LogP5.41
Rot. Bonds11

About N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide

N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide (PubChem CID 121263966) has the molecular formula C23H46N2O2 and a molecular weight of 382.63 g/mol. Its IUPAC name is N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide.

Molecular Properties

Compound NameN-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide
PubChem CID121263966
Molecular FormulaC23H46N2O2
Molecular Weight382.63 g/mol
Exact Mass382.36
IUPAC NameN-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide
SMILESCCCCNC(=O)C(C)(C)CC(C)(C)N(CCC(C)C)C(=O)CC(C)(C)C
InChIInChI=1S/C23H46N2O2/c1-11-12-14-24-20(27)22(7,8)17-23(9,10)25(15-13-18(2)3)19(26)16-21(4,5)6/h18H,11-17H2,1-10H3,(H,24,27)
InChIKeyWXFOMSBTAVVODQ-UHFFFAOYSA-N
XLogP5.41
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.63
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide?
The IUPAC name of N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide (CID 121263966) is N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide.
What is the SMILES notation for N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide?
The canonical SMILES for N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide is CCCCNC(=O)C(C)(C)CC(C)(C)N(CCC(C)C)C(=O)CC(C)(C)C.
What is the InChIKey of N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide?
The InChIKey is WXFOMSBTAVVODQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H46N2O2/c1-11-12-14-24-20(27)22(7,8)17-23(9,10)25(15-13-18(2)3)19(26)16-21(4,5)6/h18H,11-17H2,1-10H3,(H,24,27).
What are the key properties of N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide?
N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide has a molecular weight of 382.63 g/mol, XLogP of 5.41, 11 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-[3,3-dimethylbutanoyl(3-methylbutyl)amino]-2,2,4-trimethylpentanamide is sourced from PubChem (CID 121263966), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).