(3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide

C22H25N3O2 — CID 89199444

IUPAC(3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H](COC(=C)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H25N3O2/c1-15(26-14-16-7-6-12-25(13-16)22(23)24)21-17-8-2-4-10-19(17)27-20-11-5-3-9-18(20)21/h2-5,8-11,16,21H,1,6-7,12-14H2,(H3,23,24)/t16-/m0/s1
InChIKeyLWQANNZZVIXHNQ-INIZCTEOSA-N
MW363.46 g/mol
LogP4.06
Rot. Bonds4

About (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide

(3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide (PubChem CID 89199444) has the molecular formula C22H25N3O2 and a molecular weight of 363.46 g/mol. Its IUPAC name is (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide.

Molecular Properties

Compound Name(3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide
PubChem CID89199444
Molecular FormulaC22H25N3O2
Molecular Weight363.46 g/mol
Exact Mass363.19
IUPAC Name(3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide
SMILES[H]/N=C(\N)N1CCC[C@H](COC(=C)C2c3ccccc3Oc3ccccc32)C1
InChIInChI=1S/C22H25N3O2/c1-15(26-14-16-7-6-12-25(13-16)22(23)24)21-17-8-2-4-10-19(17)27-20-11-5-3-9-18(20)21/h2-5,8-11,16,21H,1,6-7,12-14H2,(H3,23,24)/t16-/m0/s1
InChIKeyLWQANNZZVIXHNQ-INIZCTEOSA-N
XLogP4.06
TPSA71.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.46
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', '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 (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide?
The IUPAC name of (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide (CID 89199444) is (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide.
What is the SMILES notation for (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide?
The canonical SMILES for (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide is [H]/N=C(\N)N1CCC[C@H](COC(=C)C2c3ccccc3Oc3ccccc32)C1.
What is the InChIKey of (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide?
The InChIKey is LWQANNZZVIXHNQ-INIZCTEOSA-N. The full InChI is InChI=1S/C22H25N3O2/c1-15(26-14-16-7-6-12-25(13-16)22(23)24)21-17-8-2-4-10-19(17)27-20-11-5-3-9-18(20)21/h2-5,8-11,16,21H,1,6-7,12-14H2,(H3,23,24)/t16-/m0/s1.
What are the key properties of (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide?
(3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide has a molecular weight of 363.46 g/mol, XLogP of 4.06, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-[1-(9H-xanthen-9-yl)ethenoxymethyl]piperidine-1-carboximidamide is sourced from PubChem (CID 89199444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).