2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one

C21H35N3O — CID 77143590

IUPAC2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC(CN(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C21H35N3O/c1-16(2)20(22)21(25)23-12-8-11-19(14-23)15-24(17(3)4)13-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15,22H2,1-4H3
InChIKeyQOKZJPPMIXCQIK-UHFFFAOYSA-N
MW345.53 g/mol
LogP3.12
Rot. Bonds7

About 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one

2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one (PubChem CID 77143590) has the molecular formula C21H35N3O and a molecular weight of 345.53 g/mol. Its IUPAC name is 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one.

Molecular Properties

Compound Name2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
PubChem CID77143590
Molecular FormulaC21H35N3O
Molecular Weight345.53 g/mol
Exact Mass345.28
IUPAC Name2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one
SMILESCC(C)C(N)C(=O)N1CCCC(CN(Cc2ccccc2)C(C)C)C1
InChIInChI=1S/C21H35N3O/c1-16(2)20(22)21(25)23-12-8-11-19(14-23)15-24(17(3)4)13-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15,22H2,1-4H3
InChIKeyQOKZJPPMIXCQIK-UHFFFAOYSA-N
XLogP3.12
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.53
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

benzyl N-[[1-(2-amino-3-methylbutanoyl)piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 77144118
(2S)-2-amino-1-[(3S)-3-[benzyl(propan-2-yl)amino]piperidin-1-yl]-3-methylbutan-1-one
CID 66567241
(2S)-2-amino-3-methyl-1-[(3S)-3-[[methyl(propan-2-yl)amino]methyl]piperidin-1-yl]butan-1-one
CID 96554894
(2S)-2-amino-1-[3-[benzyl(propan-2-yl)amino]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 66567233
benzyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]carbamate
CID 66566800
benzyl N-[[(3S)-1-[(2S)-2-aminopropanoyl]piperidin-3-yl]methyl]-N-ethylcarbamate
CID 96554011
tert-butyl N-[[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]methyl]-N-propan-2-ylcarbamate
CID 66566373
1-(3-aminopiperidin-1-yl)-2-benzyl-3-methylbutan-1-one;hydrochloride
CID 119378254
2-amino-1-[2-[[benzyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-methylbutan-1-one
CID 77144167
benzyl N-[1-[(2S)-2-amino-3-methylbutanoyl]piperidin-3-yl]carbamate
CID 66566796
2-amino-1-(4-benzylpiperidin-1-yl)-3-methylbutan-1-one;hydrochloride
CID 119262390
N-[[1-[(2S)-2-amino-3-methylbutanoyl]pyrrolidin-3-yl]methyl]-N-propan-2-ylacetamide
CID 66567701

Frequently Asked Questions

What is the IUPAC name of 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
The IUPAC name of 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one (CID 77143590) is 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one.
What is the SMILES notation for 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
The canonical SMILES for 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one is CC(C)C(N)C(=O)N1CCCC(CN(Cc2ccccc2)C(C)C)C1.
What is the InChIKey of 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
The InChIKey is QOKZJPPMIXCQIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H35N3O/c1-16(2)20(22)21(25)23-12-8-11-19(14-23)15-24(17(3)4)13-18-9-6-5-7-10-18/h5-7,9-10,16-17,19-20H,8,11-15,22H2,1-4H3.
What are the key properties of 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one?
2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one has a molecular weight of 345.53 g/mol, XLogP of 3.12, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-1-[3-[[benzyl(propan-2-yl)amino]methyl]piperidin-1-yl]-3-methylbutan-1-one is sourced from PubChem (CID 77143590), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).