2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

C22H27N5O2 — CID 131981370

IUPAC2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nc(-c2ccc3cc(OCCCCC)ccc3c2)no1
InChIInChI=1S/C22H27N5O2/c1-2-3-4-12-28-18-10-9-15-13-17(8-7-16(15)14-18)20-25-21(29-26-20)19-6-5-11-27(19)22(23)24/h7-10,13-14,19H,2-6,11-12H2,1H3,(H3,23,24)
InChIKeySLAHXFPDTKMWFU-UHFFFAOYSA-N
MW393.49 g/mol
LogP4.49
Rot. Bonds7

About 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide

2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (PubChem CID 131981370) has the molecular formula C22H27N5O2 and a molecular weight of 393.49 g/mol. Its IUPAC name is 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.

Molecular Properties

Compound Name2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
PubChem CID131981370
Molecular FormulaC22H27N5O2
Molecular Weight393.49 g/mol
Exact Mass393.22
IUPAC Name2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCCC1c1nc(-c2ccc3cc(OCCCCC)ccc3c2)no1
InChIInChI=1S/C22H27N5O2/c1-2-3-4-12-28-18-10-9-15-13-17(8-7-16(15)14-18)20-25-21(29-26-20)19-6-5-11-27(19)22(23)24/h7-10,13-14,19H,2-6,11-12H2,1H3,(H3,23,24)
InChIKeySLAHXFPDTKMWFU-UHFFFAOYSA-N
XLogP4.49
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.49
LogP ≤ 54.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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'}

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Related Compounds

(2S)-2-[3-[6-(2-methylpropoxy)naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 121266278
(2S)-2-[3-[6-[(4-bromophenyl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 127050236
(2S)-2-[3-(3-methyl-4-octoxyphenyl)-1,2,4-oxadiazol-5-yl]azetidine-1-carboximidamide
CID 145056872
2-[3-[6-[(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)methoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 166763539
3-(6-butoxynaphthalen-2-yl)-5-(1-methylpyrrolidin-2-yl)-1,2,4-oxadiazole
CID 145056901
(2S)-2-[3-(4-tetradecylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
CID 122192897
2-[3-(3-octylphenyl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 78160926
2,2,2-trifluoroacetic acid;(2S)-2-[3-[6-[2-[4-(trifluoromethyl)phenyl]ethoxy]naphthalen-2-yl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 127052413
(2S)-2-[3-(6-phenacyloxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;2,2,2-trifluoroacetic acid
CID 127052703
(2S)-2-[3-(4-octylphenyl)-1,2,4-oxadiazol-5-yl]piperidine-1-carboximidamide;hydrochloride
CID 118734395
(2S)-2-[3-(1H-indol-5-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 145378581
2-[3-[4-[2-(4-butylphenyl)ethyl]-3-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide
CID 131981269

Frequently Asked Questions

What is the IUPAC name of 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The IUPAC name of 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide (CID 131981370) is 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide.
What is the SMILES notation for 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The canonical SMILES for 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is [H]/N=C(\N)N1CCCC1c1nc(-c2ccc3cc(OCCCCC)ccc3c2)no1.
What is the InChIKey of 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
The InChIKey is SLAHXFPDTKMWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O2/c1-2-3-4-12-28-18-10-9-15-13-17(8-7-16(15)14-18)20-25-21(29-26-20)19-6-5-11-27(19)22(23)24/h7-10,13-14,19H,2-6,11-12H2,1H3,(H3,23,24).
What are the key properties of 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide?
2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide has a molecular weight of 393.49 g/mol, XLogP of 4.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(6-pentoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide is sourced from PubChem (CID 131981370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).