1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione

C17H31N3O2 — CID 155957072

IUPAC1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCC(C)C1CCCN(C(=O)C(=O)N2CCC(C)(CN)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-13(2)14-5-4-8-20(11-14)16(22)15(21)19-9-6-17(3,12-18)7-10-19/h13-14H,4-12,18H2,1-3H3
InChIKeyIANNWTQGVWZSNG-UHFFFAOYSA-N
MW309.45 g/mol
LogP1.47
Rot. Bonds2

About 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione

1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione (PubChem CID 155957072) has the molecular formula C17H31N3O2 and a molecular weight of 309.45 g/mol. Its IUPAC name is 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione.

Molecular Properties

Compound Name1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione
PubChem CID155957072
Molecular FormulaC17H31N3O2
Molecular Weight309.45 g/mol
Exact Mass309.24
IUPAC Name1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione
SMILESCC(C)C1CCCN(C(=O)C(=O)N2CCC(C)(CN)CC2)C1
InChIInChI=1S/C17H31N3O2/c1-13(2)14-5-4-8-20(11-14)16(22)15(21)19-9-6-17(3,12-18)7-10-19/h13-14H,4-12,18H2,1-3H3
InChIKeyIANNWTQGVWZSNG-UHFFFAOYSA-N
XLogP1.47
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.45
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpropan-1-one
CID 107160042
ethane;1-(3-propan-2-ylpiperidin-1-yl)propan-1-one
CID 144584534
1-[3-[3-(aminomethyl)-3-methylpyrrolidine-1-carbonyl]piperidin-1-yl]-2-methylbutan-1-one
CID 120809891
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-methylpentan-1-one
CID 107159961
[4-(aminomethyl)-4-methylpiperidin-1-yl]-[1-(2-methylpropyl)cyclopentyl]methanone
CID 107160172
2-methyl-1-[(3S)-3-propan-2-ylazepan-1-yl]propan-1-one
CID 156676279
(E)-1-[(3S)-3-propan-2-ylpiperidin-1-yl]but-2-en-1-one
CID 121486095
[4-(aminomethyl)-4-methylpiperidin-1-yl]-(3,3-difluorocyclopentyl)methanone
CID 114226111
3-methoxy-1-[(3S)-3-propan-2-ylpiperidin-1-yl]propan-1-one
CID 58395437
[3-(aminomethyl)-3-methylpyrrolidin-1-yl]-cyclopentylmethanone
CID 120806071
2-[4-(aminomethyl)-4-methylpiperidin-1-yl]-N-cyclopentylacetamide
CID 107160510
2-amino-1-(3-propan-2-ylpyrrolidin-1-yl)propan-1-one
CID 115734771

Frequently Asked Questions

What is the IUPAC name of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione?
The IUPAC name of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione (CID 155957072) is 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione.
What is the SMILES notation for 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione?
The canonical SMILES for 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione is CC(C)C1CCCN(C(=O)C(=O)N2CCC(C)(CN)CC2)C1.
What is the InChIKey of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione?
The InChIKey is IANNWTQGVWZSNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H31N3O2/c1-13(2)14-5-4-8-20(11-14)16(22)15(21)19-9-6-17(3,12-18)7-10-19/h13-14H,4-12,18H2,1-3H3.
What are the key properties of 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione?
1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione has a molecular weight of 309.45 g/mol, XLogP of 1.47, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(aminomethyl)-4-methylpiperidin-1-yl]-2-(3-propan-2-ylpiperidin-1-yl)ethane-1,2-dione is sourced from PubChem (CID 155957072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).