2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide

C15H22ClN3O — CID 169366385

IUPAC2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C15H22ClN3O/c16-12-15(17)18-13-4-6-14(7-5-13)20-11-3-10-19-8-1-2-9-19/h4-7H,1-3,8-12H2,(H2,17,18)
InChIKeyHDQRHORMGQVABQ-UHFFFAOYSA-N
MW295.81 g/mol
LogP2.78
Rot. Bonds7

About 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide

2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide (PubChem CID 169366385) has the molecular formula C15H22ClN3O and a molecular weight of 295.81 g/mol. Its IUPAC name is 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide.

Molecular Properties

Compound Name2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide
PubChem CID169366385
Molecular FormulaC15H22ClN3O
Molecular Weight295.81 g/mol
Exact Mass295.15
IUPAC Name2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide
SMILESN/C(CCl)=N/c1ccc(OCCCN2CCCC2)cc1
InChIInChI=1S/C15H22ClN3O/c16-12-15(17)18-13-4-6-14(7-5-13)20-11-3-10-19-8-1-2-9-19/h4-7H,1-3,8-12H2,(H2,17,18)
InChIKeyHDQRHORMGQVABQ-UHFFFAOYSA-N
XLogP2.78
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.81
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

N'-[4-[2-(azepan-1-yl)ethoxy]phenyl]-2-chloroethanimidamide
CID 169366049
4-(3-pyrrolidin-1-ylpropoxy)benzamide
CID 91431700
2-[4-[(1-amino-2-chloroethylidene)amino]phenoxy]ethyl-trimethylazanium
CID 169369058
2-[4-(3-piperidin-1-ylpropoxy)phenyl]acetamide
CID 68784634
oxalic acid;1-[3-[4-[4-(3-piperidin-1-ylpropoxy)phenyl]phenoxy]propyl]piperidine
CID 11949666
1-[3-[4-(4-chlorobut-1-ynyl)phenoxy]propyl]pyrrolidine
CID 61494281
1-[3-(4-phenylphenoxy)propyl]piperidine
CID 56683751
1-[5-(4-chlorophenoxy)pentyl]azepane
CID 127038670
1-[10-(4-chlorophenoxy)decyl]piperidine
CID 70510591
4-(3-piperidin-1-ylpropoxy)benzonitrile
CID 2994072
1-[4-(4-iodophenoxy)butyl]pyrrolidine
CID 2232625
1-[8-[4-(piperidin-1-ylmethyl)phenoxy]octyl]piperidine
CID 46929919

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide?
The IUPAC name of 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide (CID 169366385) is 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide.
What is the SMILES notation for 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide?
The canonical SMILES for 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide is N/C(CCl)=N/c1ccc(OCCCN2CCCC2)cc1.
What is the InChIKey of 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide?
The InChIKey is HDQRHORMGQVABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22ClN3O/c16-12-15(17)18-13-4-6-14(7-5-13)20-11-3-10-19-8-1-2-9-19/h4-7H,1-3,8-12H2,(H2,17,18).
What are the key properties of 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide?
2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide has a molecular weight of 295.81 g/mol, XLogP of 2.78, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N'-[4-(3-pyrrolidin-1-ylpropoxy)phenyl]ethanimidamide is sourced from PubChem (CID 169366385), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).