2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone

C20H30N2O2 — CID 166301951

IUPAC2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESNCC1CC(CC(=O)N2CCC(CO)(Cc3ccccc3)CC2)C1
InChIInChI=1S/C20H30N2O2/c21-14-18-10-17(11-18)12-19(24)22-8-6-20(15-23,7-9-22)13-16-4-2-1-3-5-16/h1-5,17-18,23H,6-15,21H2
InChIKeyPMMDTIXKGNHUKL-UHFFFAOYSA-N
MW330.47 g/mol
LogP2.21
Rot. Bonds6

About 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone

2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone (PubChem CID 166301951) has the molecular formula C20H30N2O2 and a molecular weight of 330.47 g/mol. Its IUPAC name is 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone.

Molecular Properties

Compound Name2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone
PubChem CID166301951
Molecular FormulaC20H30N2O2
Molecular Weight330.47 g/mol
Exact Mass330.23
IUPAC Name2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone
SMILESNCC1CC(CC(=O)N2CCC(CO)(Cc3ccccc3)CC2)C1
InChIInChI=1S/C20H30N2O2/c21-14-18-10-17(11-18)12-19(24)22-8-6-20(15-23,7-9-22)13-16-4-2-1-3-5-16/h1-5,17-18,23H,6-15,21H2
InChIKeyPMMDTIXKGNHUKL-UHFFFAOYSA-N
XLogP2.21
TPSA66.56 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.47
LogP ≤ 52.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-cyclohexyl-1-[4-(hydroxymethyl)-4-[[3-(trifluoromethyl)phenyl]methyl]piperidin-1-yl]ethanone
CID 42194609
tert-butyl 4-benzyl-4-(hydroxymethyl)piperidine-1-carboxylate
CID 20664723
(4-benzyl-1-methylpiperidin-4-yl)methanol;hydrochloride
CID 169435400
[4-(aminomethyl)-4-benzylpiperidin-1-yl]-(4-methylpiperazin-1-yl)methanone
CID 90336906
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclobutyl)methanone;hydrochloride
CID 119486862
[3-(aminomethyl)pyrrolidin-1-yl]-(1-benzylcyclopropyl)methanone
CID 119486293
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[2-(4-fluorophenyl)phenyl]methanone
CID 25371442
[4-benzyl-1-(piperidin-4-ylmethyl)piperidin-4-yl]methanol
CID 120858035
4-benzyl-4-(hydroxymethyl)cyclohexan-1-one
CID 21433535
4-benzyl-N-(2,4-dimethoxyphenyl)-4-(hydroxymethyl)piperidine-1-carboxamide
CID 42415106
2-[3-(aminomethyl)cyclobutyl]-1-[3-(pyridin-4-ylmethoxy)pyrrolidin-1-yl]ethanone
CID 166301910
[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]-[3-(2-fluorophenyl)pyrazolidin-4-yl]methanone
CID 74775038

Frequently Asked Questions

What is the IUPAC name of 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The IUPAC name of 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone (CID 166301951) is 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone.
What is the SMILES notation for 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The canonical SMILES for 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone is NCC1CC(CC(=O)N2CCC(CO)(Cc3ccccc3)CC2)C1.
What is the InChIKey of 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone?
The InChIKey is PMMDTIXKGNHUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H30N2O2/c21-14-18-10-17(11-18)12-19(24)22-8-6-20(15-23,7-9-22)13-16-4-2-1-3-5-16/h1-5,17-18,23H,6-15,21H2.
What are the key properties of 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone?
2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone has a molecular weight of 330.47 g/mol, XLogP of 2.21, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(aminomethyl)cyclobutyl]-1-[4-benzyl-4-(hydroxymethyl)piperidin-1-yl]ethanone is sourced from PubChem (CID 166301951), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).