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[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone

C21H31N3O2 — CID 120819831

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPAC[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCC(N)C(C)(C)C2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H31N3O2/c1-20(2)14-24(13-10-17(20)22)19(26)21(3)11-7-12-23(15-21)18(25)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15,22H2,1-3H3
InChIKeyAPAZYXZMZBYNMX-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.51
Rot. Bonds2

About [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone

[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone (PubChem CID 120819831) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone.

Molecular Properties

Compound Name[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
PubChem CID120819831
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC Name[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone
SMILESCC1(C(=O)N2CCC(N)C(C)(C)C2)CCCN(C(=O)c2ccccc2)C1
InChIInChI=1S/C21H31N3O2/c1-20(2)14-24(13-10-17(20)22)19(26)21(3)11-7-12-23(15-21)18(25)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15,22H2,1-3H3
InChIKeyAPAZYXZMZBYNMX-UHFFFAOYSA-N
XLogP2.51
TPSA66.64 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone?
The IUPAC name of [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone (CID 120819831) is [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone.
What is the SMILES notation for [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone?
The canonical SMILES for [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone is CC1(C(=O)N2CCC(N)C(C)(C)C2)CCCN(C(=O)c2ccccc2)C1.
What is the InChIKey of [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone?
The InChIKey is APAZYXZMZBYNMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-20(2)14-24(13-10-17(20)22)19(26)21(3)11-7-12-23(15-21)18(25)16-8-5-4-6-9-16/h4-6,8-9,17H,7,10-15,22H2,1-3H3.
What are the key properties of [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone?
[3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone has a molecular weight of 357.50 g/mol, XLogP of 2.51, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-amino-3,3-dimethylpiperidine-1-carbonyl)-3-methylpiperidin-1-yl]-phenylmethanone is sourced from PubChem (CID 120819831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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