(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

C23H30ClN5O2 — CID 127052141

IUPAC(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCCCCCC)ccc3c2)no1
InChIInChI=1S/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/m0./s1
InChIKeyFJLFMLWYXSGNAI-BDQAORGHSA-N
MW443.98 g/mol
LogP5.30
Rot. Bonds8

About (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride

(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (PubChem CID 127052141) has the molecular formula C23H30ClN5O2 and a molecular weight of 443.98 g/mol. Its IUPAC name is (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.

Molecular Properties

Compound Name(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
PubChem CID127052141
Molecular FormulaC23H30ClN5O2
Molecular Weight443.98 g/mol
Exact Mass443.21
IUPAC Name(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride
SMILESCl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCCCCCC)ccc3c2)no1
InChIInChI=1S/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/m0./s1
InChIKeyFJLFMLWYXSGNAI-BDQAORGHSA-N
XLogP5.30
TPSA101.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.98
LogP ≤ 55.30
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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Frequently Asked Questions

What is the IUPAC name of (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The IUPAC name of (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride (CID 127052141) is (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride.
What is the SMILES notation for (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The canonical SMILES for (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is Cl.[H]/N=C(\N)N1CCC[C@H]1c1nc(-c2ccc3cc(OCCCCCC)ccc3c2)no1.
What is the InChIKey of (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
The InChIKey is FJLFMLWYXSGNAI-BDQAORGHSA-N. The full InChI is InChI=1S/C23H29N5O2.ClH/c1-2-3-4-5-13-29-19-11-10-16-14-18(9-8-17(16)15-19)21-26-22(30-27-21)20-7-6-12-28(20)23(24)25;/h8-11,14-15,20H,2-7,12-13H2,1H3,(H3,24,25);1H/t20-;/m0./s1.
What are the key properties of (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride?
(2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride has a molecular weight of 443.98 g/mol, XLogP of 5.30, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[3-(6-hexoxynaphthalen-2-yl)-1,2,4-oxadiazol-5-yl]pyrrolidine-1-carboximidamide;hydrochloride is sourced from PubChem (CID 127052141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).