3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone

C21H41N3O3 — CID 157366501

IUPAC3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone
SMILESCC(=O)C1CCCNC1.CC(=O)C1CNCC(C)C1.CCC(CN)C(C)=O
InChIInChI=1S/C8H15NO.C7H13NO.C6H13NO/c1-6-3-8(7(2)10)5-9-4-6;1-6(9)7-3-2-4-8-5-7;1-3-6(4-7)5(2)8/h6,8-9H,3-5H2,1-2H3;7-8H,2-5H2,1H3;6H,3-4,7H2,1-2H3
InChIKeyBJFYQXXBXXBCRQ-UHFFFAOYSA-N
MW383.58 g/mol
LogP1.96
Rot. Bonds5

About 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone

3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone (PubChem CID 157366501) has the molecular formula C21H41N3O3 and a molecular weight of 383.58 g/mol. Its IUPAC name is 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone.

Molecular Properties

Compound Name3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone
PubChem CID157366501
Molecular FormulaC21H41N3O3
Molecular Weight383.58 g/mol
Exact Mass383.31
IUPAC Name3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone
SMILESCC(=O)C1CCCNC1.CC(=O)C1CNCC(C)C1.CCC(CN)C(C)=O
InChIInChI=1S/C8H15NO.C7H13NO.C6H13NO/c1-6-3-8(7(2)10)5-9-4-6;1-6(9)7-3-2-4-8-5-7;1-3-6(4-7)5(2)8/h6,8-9H,3-5H2,1-2H3;7-8H,2-5H2,1H3;6H,3-4,7H2,1-2H3
InChIKeyBJFYQXXBXXBCRQ-UHFFFAOYSA-N
XLogP1.96
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.58
LogP ≤ 51.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone?
The IUPAC name of 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone (CID 157366501) is 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone.
What is the SMILES notation for 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone?
The canonical SMILES for 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone is CC(=O)C1CCCNC1.CC(=O)C1CNCC(C)C1.CCC(CN)C(C)=O.
What is the InChIKey of 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone?
The InChIKey is BJFYQXXBXXBCRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO.C7H13NO.C6H13NO/c1-6-3-8(7(2)10)5-9-4-6;1-6(9)7-3-2-4-8-5-7;1-3-6(4-7)5(2)8/h6,8-9H,3-5H2,1-2H3;7-8H,2-5H2,1H3;6H,3-4,7H2,1-2H3.
What are the key properties of 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone?
3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone has a molecular weight of 383.58 g/mol, XLogP of 1.96, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(aminomethyl)pentan-2-one;1-(5-methylpiperidin-3-yl)ethanone;1-piperidin-3-ylethanone is sourced from PubChem (CID 157366501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).