2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide

C14H18ClN3O3 — CID 104666875

IUPAC2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
SMILESCOc1cc(Cl)cc(CCN)c1OCC(=O)NCCC#N
InChIInChI=1S/C14H18ClN3O3/c1-20-12-8-11(15)7-10(3-5-17)14(12)21-9-13(19)18-6-2-4-16/h7-8H,2-3,5-6,9,17H2,1H3,(H,18,19)
InChIKeyQGJUVLJQQDHCEE-UHFFFAOYSA-N
MW311.77 g/mol
LogP1.26
Rot. Bonds8

About 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide

2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide (PubChem CID 104666875) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide.

Molecular Properties

Compound Name2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
PubChem CID104666875
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Name2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide
SMILESCOc1cc(Cl)cc(CCN)c1OCC(=O)NCCC#N
InChIInChI=1S/C14H18ClN3O3/c1-20-12-8-11(15)7-10(3-5-17)14(12)21-9-13(19)18-6-2-4-16/h7-8H,2-3,5-6,9,17H2,1H3,(H,18,19)
InChIKeyQGJUVLJQQDHCEE-UHFFFAOYSA-N
XLogP1.26
TPSA97.37 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666924
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(cyanomethyl)acetamide
CID 104666010
2-(2-chloro-4-formyl-6-methoxyphenoxy)-N-(2-cyanoethyl)acetamide
CID 28897847
3-chloro-4-[2-(2-cyanoethylamino)-2-oxoethoxy]-5-methoxybenzoic acid
CID 28898071
2-[2-(2-aminopropyl)-4,6-dichlorophenoxy]-N-(2-cyanoethyl)acetamide
CID 60907526
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-methyl-N-propan-2-ylacetamide
CID 104666718
2-[2-(aminomethyl)-4-chloro-6-methoxyphenoxy]-N-methylacetamide
CID 104664187
butyl 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]acetate
CID 104666722
2-[4-chloro-2-(hydroxymethyl)-6-methoxyphenoxy]-N-(3-methylbutyl)acetamide
CID 104666002
2-[4-chloro-2-(ethylaminomethyl)phenoxy]-N-(2-cyanoethyl)acetamide
CID 60882577
2-[4-chloro-2-methoxy-6-(propylaminomethyl)phenoxy]-N-ethylacetamide
CID 104664816
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-prop-2-ynylpropanamide
CID 104666760

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide?
The IUPAC name of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide (CID 104666875) is 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide.
What is the SMILES notation for 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide?
The canonical SMILES for 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide is COc1cc(Cl)cc(CCN)c1OCC(=O)NCCC#N.
What is the InChIKey of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide?
The InChIKey is QGJUVLJQQDHCEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-20-12-8-11(15)7-10(3-5-17)14(12)21-9-13(19)18-6-2-4-16/h7-8H,2-3,5-6,9,17H2,1H3,(H,18,19).
What are the key properties of 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide?
2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide has a molecular weight of 311.77 g/mol, XLogP of 1.26, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-aminoethyl)-4-chloro-6-methoxyphenoxy]-N-(2-cyanoethyl)acetamide is sourced from PubChem (CID 104666875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).