2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate

C20H38ClNO4 — CID 13060242

IUPAC2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate
SMILESCCCCCCCCCCCCNC(=O)CCCOCCOC(=O)CCl
InChIInChI=1S/C20H38ClNO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)13-12-15-25-16-17-26-20(24)18-21/h2-18H2,1H3,(H,22,23)
InChIKeyFQKIXGFNKZYGTA-UHFFFAOYSA-N
MW391.98 g/mol
LogP4.60
Rot. Bonds19

About 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate

2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate (PubChem CID 13060242) has the molecular formula C20H38ClNO4 and a molecular weight of 391.98 g/mol. Its IUPAC name is 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate.

Molecular Properties

Compound Name2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate
PubChem CID13060242
Molecular FormulaC20H38ClNO4
Molecular Weight391.98 g/mol
Exact Mass391.25
IUPAC Name2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate
SMILESCCCCCCCCCCCCNC(=O)CCCOCCOC(=O)CCl
InChIInChI=1S/C20H38ClNO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)13-12-15-25-16-17-26-20(24)18-21/h2-18H2,1H3,(H,22,23)
InChIKeyFQKIXGFNKZYGTA-UHFFFAOYSA-N
XLogP4.60
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds19
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.98
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-(octylamino)-4-oxobutyl] octadecanoate
CID 153438746
2-(2-butoxyethoxy)ethyl 2-chloroacetate
CID 13259947
N'-(3-butoxypropyl)-N-heptylbutanediamide
CID 5116303
N-[2-[2-(6-chlorohexoxy)ethoxy]ethyl]decanamide
CID 129058822
N-[3-(2-aminoethoxy)propyl]dodecanamide
CID 106307810
N-[2-[2-[2-[2-[2-[2-(butylamino)-2-oxoethoxy]ethoxy]ethylamino]-2-oxoethoxy]ethoxy]ethyl]heptanamide
CID 89417865
N-[6-(pentadecanoylamino)hexyl]pentadecanamide
CID 102117556
N-dodecylhexanamide
CID 3362981
N,N'-dihexadecyldecanediamide
CID 17080069
N'-heptyl-N-hexylpentanediamide
CID 154688669
N-[8-(dodecanoylamino)octyl]dodecanamide
CID 3273664
N-tetradecyloctanamide
CID 151737522

Frequently Asked Questions

What is the IUPAC name of 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate?
The IUPAC name of 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate (CID 13060242) is 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate.
What is the SMILES notation for 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate?
The canonical SMILES for 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate is CCCCCCCCCCCCNC(=O)CCCOCCOC(=O)CCl.
What is the InChIKey of 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate?
The InChIKey is FQKIXGFNKZYGTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H38ClNO4/c1-2-3-4-5-6-7-8-9-10-11-14-22-19(23)13-12-15-25-16-17-26-20(24)18-21/h2-18H2,1H3,(H,22,23).
What are the key properties of 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate?
2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate has a molecular weight of 391.98 g/mol, XLogP of 4.60, 19 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dodecylamino)-4-oxobutoxy]ethyl 2-chloroacetate is sourced from PubChem (CID 13060242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).