N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide

C12H20BrNO3 — CID 80658716

IUPACN-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide
SMILESO=C(C1COCCO1)N(CCBr)C1CCCC1
InChIInChI=1S/C12H20BrNO3/c13-5-6-14(10-3-1-2-4-10)12(15)11-9-16-7-8-17-11/h10-11H,1-9H2
InChIKeyLYRMJMZLEJIOKM-UHFFFAOYSA-N
MW306.20 g/mol
LogP1.57
Rot. Bonds4

About N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide

N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide (PubChem CID 80658716) has the molecular formula C12H20BrNO3 and a molecular weight of 306.20 g/mol. Its IUPAC name is N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide.

Molecular Properties

Compound NameN-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide
PubChem CID80658716
Molecular FormulaC12H20BrNO3
Molecular Weight306.20 g/mol
Exact Mass305.06
IUPAC NameN-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide
SMILESO=C(C1COCCO1)N(CCBr)C1CCCC1
InChIInChI=1S/C12H20BrNO3/c13-5-6-14(10-3-1-2-4-10)12(15)11-9-16-7-8-17-11/h10-11H,1-9H2
InChIKeyLYRMJMZLEJIOKM-UHFFFAOYSA-N
XLogP1.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.20
LogP ≤ 51.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-aminoethyl)-N-cyclobutyl-1,4-dioxane-2-carboxamide
CID 102874180
N-(3-aminopropyl)-N-cyclobutyl-1,4-dioxane-2-carboxamide
CID 102873929
N-(2-bromoethyl)-N-cyclopropyloxolane-2-carboxamide
CID 80678303
2-[cyclopropyl(1,4-dioxane-2-carbonyl)amino]acetic acid
CID 60825516
N-(3-amino-3-sulfanylidenepropyl)-N-cyclopropyl-1,4-dioxane-2-carboxamide
CID 62804896
N-(2-aminoethyl)-N-cyclopentyloxolane-2-carboxamide
CID 63754436
N-propyl-N-pyrrolidin-3-yl-1,4-dioxane-2-carboxamide
CID 62799373
N-(2-bromoethyl)-N-cyclopentyladamantane-2-carboxamide
CID 81098879
N-(3-aminopropyl)-N-cyclohexyloxolane-2-carboxamide
CID 43136866
N-[1-[cyclopropyl(1,4-dioxane-2-carbonyl)amino]-2-methylpropan-2-yl]-1,4-dioxane-2-carboxamide
CID 86806973
N-(2-aminoethyl)-N-cyclopentyloxane-3-carboxamide
CID 63755880
(2R)-N-cyclobutyl-N-(3-hydroxypropyl)oxolane-2-carboxamide
CID 102866742

Frequently Asked Questions

What is the IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide?
The IUPAC name of N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide (CID 80658716) is N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide.
What is the SMILES notation for N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide?
The canonical SMILES for N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide is O=C(C1COCCO1)N(CCBr)C1CCCC1.
What is the InChIKey of N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide?
The InChIKey is LYRMJMZLEJIOKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H20BrNO3/c13-5-6-14(10-3-1-2-4-10)12(15)11-9-16-7-8-17-11/h10-11H,1-9H2.
What are the key properties of N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide?
N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide has a molecular weight of 306.20 g/mol, XLogP of 1.57, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-bromoethyl)-N-cyclopentyl-1,4-dioxane-2-carboxamide is sourced from PubChem (CID 80658716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).