(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

C16H33N3OS — CID 104907905

IUPAC(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C16H33N3OS/c1-4-5-9-18(2)13-14-6-10-19(11-7-14)16(20)15(17)8-12-21-3/h14-15H,4-13,17H2,1-3H3/t15-/m1/s1
InChIKeyMFQSKBLFWZIBOY-OAHLLOKOSA-N
MW315.53 g/mol
LogP2.04
Rot. Bonds9

About (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one

(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (PubChem CID 104907905) has the molecular formula C16H33N3OS and a molecular weight of 315.53 g/mol. Its IUPAC name is (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.

Molecular Properties

Compound Name(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
PubChem CID104907905
Molecular FormulaC16H33N3OS
Molecular Weight315.53 g/mol
Exact Mass315.23
IUPAC Name(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one
SMILESCCCCN(C)CC1CCN(C(=O)[C@H](N)CCSC)CC1
InChIInChI=1S/C16H33N3OS/c1-4-5-9-18(2)13-14-6-10-19(11-7-14)16(20)15(17)8-12-21-3/h14-15H,4-13,17H2,1-3H3/t15-/m1/s1
InChIKeyMFQSKBLFWZIBOY-OAHLLOKOSA-N
XLogP2.04
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500315.53
LogP ≤ 52.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one with MolForge

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Related Compounds

(2S)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one
CID 61164403
(2R)-2-amino-4-methylsulfanyl-1-[4-(pyrrolidin-1-ylmethyl)piperidin-1-yl]butan-1-one
CID 104907907
2-amino-1-[4-(diethylaminomethyl)piperidin-1-yl]pentan-1-one
CID 54874457
2-(azetidin-3-yl)-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]propan-1-one
CID 116676746
(2R)-2-amino-4-methylsulfanyl-1-(4-propan-2-ylazepan-1-yl)butan-1-one
CID 104908549
(2R)-2-amino-1-(4-methoxypiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 104906949
(2S)-2-amino-1-[4-[2-(dimethylamino)acetyl]piperazin-1-yl]-4-methylsulfanylbutan-1-one
CID 61165122
(2S)-2-amino-1-[3-(2-methylpropyl)pyrrolidin-1-yl]-4-methylsulfanylbutan-1-one;hydrochloride
CID 119322616
(2S)-2-amino-1-(4-propylpiperidin-1-yl)hexan-1-one
CID 113304805
(2S)-2-amino-4-methyl-1-[3-[[methyl(propyl)amino]methyl]pyrrolidin-1-yl]pentan-1-one
CID 119895957
(2S)-2-amino-1-[4-(dimethylamino)piperidin-1-yl]pentan-1-one
CID 93255628
(2S)-2-amino-1-(3-hydroxy-4-methylpiperidin-1-yl)-4-methylsulfanylbutan-1-one
CID 102957113

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The IUPAC name of (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one (CID 104907905) is (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one.
What is the SMILES notation for (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The canonical SMILES for (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is CCCCN(C)CC1CCN(C(=O)[C@H](N)CCSC)CC1.
What is the InChIKey of (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
The InChIKey is MFQSKBLFWZIBOY-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H33N3OS/c1-4-5-9-18(2)13-14-6-10-19(11-7-14)16(20)15(17)8-12-21-3/h14-15H,4-13,17H2,1-3H3/t15-/m1/s1.
What are the key properties of (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one?
(2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one has a molecular weight of 315.53 g/mol, XLogP of 2.04, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[4-[[butyl(methyl)amino]methyl]piperidin-1-yl]-4-methylsulfanylbutan-1-one is sourced from PubChem (CID 104907905), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).