N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide

C21H26FN3O2 — CID 76870968

IUPACN'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide
SMILESNC(=NOCCOc1ccc(F)cc1)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C21H26FN3O2/c22-19-7-9-20(10-8-19)26-13-14-27-24-21(23)18-6-4-5-17(15-18)16-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14,16H2,(H2,23,24)
InChIKeyXMGAZYHJVAQNIW-UHFFFAOYSA-N
MW371.46 g/mol
LogP3.53
Rot. Bonds8

About N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide

N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide (PubChem CID 76870968) has the molecular formula C21H26FN3O2 and a molecular weight of 371.46 g/mol. Its IUPAC name is N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide.

Molecular Properties

Compound NameN'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide
PubChem CID76870968
Molecular FormulaC21H26FN3O2
Molecular Weight371.46 g/mol
Exact Mass371.20
IUPAC NameN'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide
SMILESNC(=NOCCOc1ccc(F)cc1)c1cccc(CN2CCCCC2)c1
InChIInChI=1S/C21H26FN3O2/c22-19-7-9-20(10-8-19)26-13-14-27-24-21(23)18-6-4-5-17(15-18)16-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14,16H2,(H2,23,24)
InChIKeyXMGAZYHJVAQNIW-UHFFFAOYSA-N
XLogP3.53
TPSA60.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N'-[(4-fluorophenyl)methoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide
CID 76870977
2-[(Z)-[amino-[3-(piperidin-1-ylmethyl)phenyl]methylidene]amino]oxyacetamide
CID 52767527
3-(azepan-1-ylmethyl)-N'-hydroxybenzenecarboximidamide
CID 24695733
2-(4-fluorophenoxy)-1-[4-[[3-(piperidine-1-carbonyl)phenyl]methyl]piperazin-1-yl]ethanone
CID 78905265
3-(pyrrolidin-1-ylmethyl)benzenecarbothioamide
CID 24694260
2-[[amino-[3-(piperidin-1-ylmethyl)phenyl]methylidene]amino]oxy-N,N-di(propan-2-yl)propanamide
CID 72691990
3-[3-(azepan-1-ylmethyl)phenoxy]propan-1-amine
CID 14625124
1-[[4-(2-phenylethoxy)phenyl]methyl]piperidine
CID 15952241
2-[(Z)-[amino-[3-(piperidin-1-ylmethyl)phenyl]methylidene]amino]oxy-N-(3-chloro-4-methoxyphenyl)acetamide
CID 52909258
3-(azepan-1-ylmethyl)benzoic acid;hydrochloride
CID 138113123
1-amino-2-[3-[3-(piperidin-1-ylmethyl)phenoxy]propyl]guanidine
CID 12774390
3-(pyrrolidin-1-ylmethyl)benzoic acid
CID 16775864

Frequently Asked Questions

What is the IUPAC name of N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide?
The IUPAC name of N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide (CID 76870968) is N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide.
What is the SMILES notation for N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide?
The canonical SMILES for N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide is NC(=NOCCOc1ccc(F)cc1)c1cccc(CN2CCCCC2)c1.
What is the InChIKey of N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide?
The InChIKey is XMGAZYHJVAQNIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26FN3O2/c22-19-7-9-20(10-8-19)26-13-14-27-24-21(23)18-6-4-5-17(15-18)16-25-11-2-1-3-12-25/h4-10,15H,1-3,11-14,16H2,(H2,23,24).
What are the key properties of N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide?
N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide has a molecular weight of 371.46 g/mol, XLogP of 3.53, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[2-(4-fluorophenoxy)ethoxy]-3-(piperidin-1-ylmethyl)benzenecarboximidamide is sourced from PubChem (CID 76870968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).