(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one

C18H29N3O — CID 119875253

IUPAC(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCC(CN(C)Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O/c1-3-17(19)18(22)21-11-9-16(10-12-21)14-20(2)13-15-7-5-4-6-8-15/h4-8,16-17H,3,9-14,19H2,1-2H3/t17-/m0/s1
InChIKeyBXICWZLDJNPQDG-KRWDZBQOSA-N
MW303.45 g/mol
LogP2.09
Rot. Bonds6

About (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one

(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one (PubChem CID 119875253) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
PubChem CID119875253
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one
SMILESCC[C@H](N)C(=O)N1CCC(CN(C)Cc2ccccc2)CC1
InChIInChI=1S/C18H29N3O/c1-3-17(19)18(22)21-11-9-16(10-12-21)14-20(2)13-15-7-5-4-6-8-15/h4-8,16-17H,3,9-14,19H2,1-2H3/t17-/m0/s1
InChIKeyBXICWZLDJNPQDG-KRWDZBQOSA-N
XLogP2.09
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.09
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one;dihydrochloride
CID 119875257
2-amino-1-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119896673
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-2-chloroethanone
CID 66567053
(2-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone
CID 119947007
(2S)-2-amino-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 79024088
2-amino-1-[4-[[benzyl(cyclopropyl)amino]methyl]piperidin-1-yl]propan-1-one
CID 77144164
(3-aminophenyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875254
(3-aminocyclohexyl)-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]methanone;dihydrochloride
CID 119875229
(5S)-5-[4-[[benzyl(methyl)amino]methyl]piperidine-1-carbonyl]pyrrolidin-2-one
CID 95174347
2-amino-1-[4-[hydroxy(phenyl)methyl]piperidin-1-yl]butan-1-one
CID 110909523
1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]-3-piperidin-4-ylbutan-1-one;dihydrochloride
CID 119875260
1-[4-[(dimethylamino)methyl]piperidin-1-yl]-3-phenyl-2-sulfanylpropan-1-one
CID 107026032

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one (CID 119875253) is (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one is CC[C@H](N)C(=O)N1CCC(CN(C)Cc2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one?
The InChIKey is BXICWZLDJNPQDG-KRWDZBQOSA-N. The full InChI is InChI=1S/C18H29N3O/c1-3-17(19)18(22)21-11-9-16(10-12-21)14-20(2)13-15-7-5-4-6-8-15/h4-8,16-17H,3,9-14,19H2,1-2H3/t17-/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one?
(2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-[[benzyl(methyl)amino]methyl]piperidin-1-yl]butan-1-one is sourced from PubChem (CID 119875253), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).