2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide

C38H74BrN3O3 — CID 10372562

IUPAC2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CN(CC(=O)N(CCCCCCCC)CCCCCCCC)C(=O)CBr
InChIInChI=1S/C38H74BrN3O3/c1-5-9-13-17-21-25-29-40(30-26-22-18-14-10-6-2)37(44)34-42(36(43)33-39)35-38(45)41(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-35H2,1-4H3
InChIKeyKGOPLSPKVZMNLK-UHFFFAOYSA-N
MW700.93 g/mol
LogP10.31
Rot. Bonds33

About 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide

2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide (PubChem CID 10372562) has the molecular formula C38H74BrN3O3 and a molecular weight of 700.93 g/mol. Its IUPAC name is 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide.

Molecular Properties

Compound Name2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide
PubChem CID10372562
Molecular FormulaC38H74BrN3O3
Molecular Weight700.93 g/mol
Exact Mass699.49
IUPAC Name2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide
SMILESCCCCCCCCN(CCCCCCCC)C(=O)CN(CC(=O)N(CCCCCCCC)CCCCCCCC)C(=O)CBr
InChIInChI=1S/C38H74BrN3O3/c1-5-9-13-17-21-25-29-40(30-26-22-18-14-10-6-2)37(44)34-42(36(43)33-39)35-38(45)41(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-35H2,1-4H3
InChIKeyKGOPLSPKVZMNLK-UHFFFAOYSA-N
XLogP10.31
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds33
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.93
LogP ≤ 510.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-bromo-N,N-didecylbutanamide
CID 168865726
6-bromo-N,N-dioctylhexanamide
CID 533338
8-bromo-N,N-didecyloctanamide;ethane
CID 168943816
N,N-dioctyltetradecanamide
CID 169083302
N,N-di(undecyl)butanamide
CID 533369
N,N-di(nonyl)butanamide
CID 533367
N,N-di(nonyl)octanamide
CID 533141
N,N,N',N'-tetraoctylhexanediamide
CID 18938545
N,N-di(undecyl)pentanamide
CID 532896
2-hydroxy-N,N-di(tetradecyl)acetamide;dihydrate
CID 87317133
2-chloro-N,N-di(nonyl)acetamide
CID 533173
N-butyl-N-octyldecanamide
CID 18913402

Frequently Asked Questions

What is the IUPAC name of 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
The IUPAC name of 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide (CID 10372562) is 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide.
What is the SMILES notation for 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
The canonical SMILES for 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide is CCCCCCCCN(CCCCCCCC)C(=O)CN(CC(=O)N(CCCCCCCC)CCCCCCCC)C(=O)CBr.
What is the InChIKey of 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
The InChIKey is KGOPLSPKVZMNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H74BrN3O3/c1-5-9-13-17-21-25-29-40(30-26-22-18-14-10-6-2)37(44)34-42(36(43)33-39)35-38(45)41(31-27-23-19-15-11-7-3)32-28-24-20-16-12-8-4/h5-35H2,1-4H3.
What are the key properties of 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide?
2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide has a molecular weight of 700.93 g/mol, XLogP of 10.31, 33 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-bromoacetyl)-[2-(dioctylamino)-2-oxoethyl]amino]-N,N-dioctylacetamide is sourced from PubChem (CID 10372562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).