(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one

C19H36N4O — CID 91091344

IUPAC(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1N1CCCCC1
InChIInChI=1S/C19H36N4O/c1-15(20)19(24)23-13-8-17(16-6-11-21(2)12-7-16)14-18(23)22-9-4-3-5-10-22/h15-18H,3-14,20H2,1-2H3/t15-,17?,18?/m0/s1
InChIKeyNBJIQZPSHQBACW-ZLPCBKJTSA-N
MW336.52 g/mol
LogP1.73
Rot. Bonds3

About (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one

(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one (PubChem CID 91091344) has the molecular formula C19H36N4O and a molecular weight of 336.52 g/mol. Its IUPAC name is (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one
PubChem CID91091344
Molecular FormulaC19H36N4O
Molecular Weight336.52 g/mol
Exact Mass336.29
IUPAC Name(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one
SMILESC[C@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1N1CCCCC1
InChIInChI=1S/C19H36N4O/c1-15(20)19(24)23-13-8-17(16-6-11-21(2)12-7-16)14-18(23)22-9-4-3-5-10-22/h15-18H,3-14,20H2,1-2H3/t15-,17?,18?/m0/s1
InChIKeyNBJIQZPSHQBACW-ZLPCBKJTSA-N
XLogP1.73
TPSA52.81 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.52
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one with MolForge

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Related Compounds

1-[[(2R,4S,5S)-5-(diethylaminomethyl)-1-azabicyclo[2.2.2]octan-2-yl]methyl]-3-propan-2-ylurea
CID 25389164
N-(ethylcarbamoyl)-2-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]propanamide
CID 53627168
3-[2-[Fluoro(piperidin-4-yl)methyl]-4-methyl-6-oxopiperazin-1-yl]piperazine-2,6-dione
CID 177309149
(3R,4S)-3-ethyl-4-[2-oxo-2-(2-piperidin-1-ylethylamino)ethyl]-N-propan-2-ylpiperidine-1-carboxamide
CID 11913156
N~4~-[1-(cyclohexylmethyl)-3-piperidinyl]-N~1~,N~1~-dimethyl-1,4-piperidinedicarboxamide
CID 45203935
N-(2-amino-1-azabicyclo[2.2.2]octan-3-yl)propanamide
CID 19097783
N-[(2R)-2-amino-1-azabicyclo[2.2.2]octan-3-yl]propanamide
CID 22850635
N-[(2S)-2-amino-1-azabicyclo[2.2.2]octan-3-yl]propanamide
CID 22850639
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one;hydrochloride
CID 23540153
(2R)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-3-piperidin-1-ylpropan-1-one
CID 23540154
1-[beta-dimethylamino-D-alaninyl]-4-(1-methylpiperidin-4-yl)piperidine
CID 23540158
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)piperidin-1-yl]-2-piperidin-1-ylpropan-1-one;hydrochloride
CID 69329689

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one?
The IUPAC name of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one (CID 91091344) is (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one.
What is the SMILES notation for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one?
The canonical SMILES for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one is C[C@H](N)C(=O)N1CCC(C2CCN(C)CC2)CC1N1CCCCC1.
What is the InChIKey of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one?
The InChIKey is NBJIQZPSHQBACW-ZLPCBKJTSA-N. The full InChI is InChI=1S/C19H36N4O/c1-15(20)19(24)23-13-8-17(16-6-11-21(2)12-7-16)14-18(23)22-9-4-3-5-10-22/h15-18H,3-14,20H2,1-2H3/t15-,17?,18?/m0/s1.
What are the key properties of (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one?
(2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one has a molecular weight of 336.52 g/mol, XLogP of 1.73, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-1-[4-(1-methylpiperidin-4-yl)-2-piperidin-1-ylpiperidin-1-yl]propan-1-one is sourced from PubChem (CID 91091344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).