N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide

C16H24ClN3O — CID 169366049

IUPACN'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C16H24ClN3O/c17-13-16(18)19-14-5-7-15(8-6-14)21-12-11-20-9-3-1-2-4-10-20/h5-8H,1-4,9-13H2,(H2,18,19)
InChIKeyUKXFQYPLQBGZDZ-UHFFFAOYSA-N
MW309.84 g/mol
LogP3.17
Rot. Bonds6

About N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide

N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide (PubChem CID 169366049) has the molecular formula C16H24ClN3O and a molecular weight of 309.84 g/mol. Its IUPAC name is N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide.

Molecular Properties

Compound NameN'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide
PubChem CID169366049
Molecular FormulaC16H24ClN3O
Molecular Weight309.84 g/mol
Exact Mass309.16
IUPAC NameN'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide
SMILESN/C(CCl)=N/c1ccc(OCCN2CCCCCC2)cc1
InChIInChI=1S/C16H24ClN3O/c17-13-16(18)19-14-5-7-15(8-6-14)21-12-11-20-9-3-1-2-4-10-20/h5-8H,1-4,9-13H2,(H2,18,19)
InChIKeyUKXFQYPLQBGZDZ-UHFFFAOYSA-N
XLogP3.17
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.84
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide
CID 169366385
4-[2-(azepan-1-yl)ethoxy]-N'-hydroxybenzenecarboximidamide
CID 61301567
2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium
CID 169369058
4-[2-(azepan-1-yl)ethoxy]benzamide
CID 147487835
1-[2-(4-azidophenoxy)ethyl]azepane
CID 150834626
4-(2-pyrrolidin-1-ylethoxy)benzamide
CID 22137456
1-[2-(4-methoxyphenoxy)ethyl]azepane
CID 888209
[4-[2-(azepan-1-yl)ethoxy]phenyl]methanol;hydrochloride
CID 78358370
N-[[4-(2-piperidin-1-ylethoxy)phenyl]methylidene]hydroxylamine
CID 20986071
1-[2-(4-propoxyphenoxy)ethyl]piperidine;hydrochloride
CID 3030633
[4-(2-pyrrolidin-1-ylethoxy)phenyl]methanol
CID 10751471
1-[2-(4-ethoxyphenoxy)ethyl]pyrrolidine
CID 803619

Frequently Asked Questions

What is the IUPAC name of N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide?
The IUPAC name of N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide (CID 169366049) is N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide.
What is the SMILES notation for N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide?
The canonical SMILES for N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide is N/C(CCl)=N/c1ccc(OCCN2CCCCCC2)cc1.
What is the InChIKey of N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide?
The InChIKey is UKXFQYPLQBGZDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24ClN3O/c17-13-16(18)19-14-5-7-15(8-6-14)21-12-11-20-9-3-1-2-4-10-20/h5-8H,1-4,9-13H2,(H2,18,19).
What are the key properties of N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide?
N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide has a molecular weight of 309.84 g/mol, XLogP of 3.17, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide is sourced from PubChem (CID 169366049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).