[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone

C13H20ClN3O2 — CID 112622341

IUPAC[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(Cl)cn2C)C(CN)C1
InChIInChI=1S/C13H20ClN3O2/c1-16-8-9(14)5-12(16)13(18)17-4-3-11(19-2)6-10(17)7-15/h5,8,10-11H,3-4,6-7,15H2,1-2H3
InChIKeySBCOLOWDXDNYRC-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.26
Rot. Bonds3

About [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone

[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone (PubChem CID 112622341) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone.

Molecular Properties

Compound Name[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
PubChem CID112622341
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone
SMILESCOC1CCN(C(=O)c2cc(Cl)cn2C)C(CN)C1
InChIInChI=1S/C13H20ClN3O2/c1-16-8-9(14)5-12(16)13(18)17-4-3-11(19-2)6-10(17)7-15/h5,8,10-11H,3-4,6-7,15H2,1-2H3
InChIKeySBCOLOWDXDNYRC-UHFFFAOYSA-N
XLogP1.26
TPSA60.49 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The IUPAC name of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone (CID 112622341) is [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone.
What is the SMILES notation for [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The canonical SMILES for [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone is COC1CCN(C(=O)c2cc(Cl)cn2C)C(CN)C1.
What is the InChIKey of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
The InChIKey is SBCOLOWDXDNYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O2/c1-16-8-9(14)5-12(16)13(18)17-4-3-11(19-2)6-10(17)7-15/h5,8,10-11H,3-4,6-7,15H2,1-2H3.
What are the key properties of [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone?
[2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone has a molecular weight of 285.78 g/mol, XLogP of 1.26, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(aminomethyl)-4-methoxypiperidin-1-yl]-(4-chloro-1-methylpyrrol-2-yl)methanone is sourced from PubChem (CID 112622341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).