(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride

C18H37Cl2N3O — CID 119867618

IUPAC(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(CN2CCC(C)CC2)C1.Cl.Cl
InChIInChI=1S/C18H35N3O.2ClH/c1-14(2)11-17(19)18(22)21-8-4-5-16(13-21)12-20-9-6-15(3)7-10-20;;/h14-17H,4-13,19H2,1-3H3;2*1H/t16?,17-;;/m0../s1
InChIKeyPENRCRDHNJCBLI-FPUAHFBQSA-N
MW382.42 g/mol
LogP3.17
Rot. Bonds5

About (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride

(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride (PubChem CID 119867618) has the molecular formula C18H37Cl2N3O and a molecular weight of 382.42 g/mol. Its IUPAC name is (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride
PubChem CID119867618
Molecular FormulaC18H37Cl2N3O
Molecular Weight382.42 g/mol
Exact Mass381.23
IUPAC Name(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride
SMILESCC(C)C[C@H](N)C(=O)N1CCCC(CN2CCC(C)CC2)C1.Cl.Cl
InChIInChI=1S/C18H35N3O.2ClH/c1-14(2)11-17(19)18(22)21-8-4-5-16(13-21)12-20-9-6-15(3)7-10-20;;/h14-17H,4-13,19H2,1-3H3;2*1H/t16?,17-;;/m0../s1
InChIKeyPENRCRDHNJCBLI-FPUAHFBQSA-N
XLogP3.17
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.42
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride with MolForge

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Related Compounds

(2S)-2-amino-1-[3-(hydroxymethyl)piperidin-1-yl]-4-methylpentan-1-one
CID 61155100
3-amino-2-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one;dihydrochloride
CID 119867570
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]-2-methylpropanamide;hydrochloride
CID 119761592
(2R)-2-amino-1-[3-(morpholin-4-ylmethyl)piperidin-1-yl]propan-1-one
CID 119875808
(2S)-2-amino-1-(3-ethylpyrrolidin-1-yl)-4-methylpentan-1-one
CID 103812979
(2S)-2-amino-4-methyl-1-[4-(oxan-4-ylmethyl)piperazin-1-yl]pentan-1-one;dihydrochloride
CID 119886581
1-[(2S)-2-amino-4-methylpentanoyl]piperidine-3,4-dicarboxylic acid
CID 103931165
2-amino-4-methyl-1-pyrrolidin-1-ylpentan-1-one
CID 20500850
N-[[1-[(2S)-2-amino-4-methylpentanoyl]piperidin-3-yl]methyl]benzamide;hydrochloride
CID 119766235
(2S)-2-amino-1-[3-(methoxymethyl)pyrrolidin-1-yl]-4-methylpentan-1-one
CID 64596670
(3S)-3-[(4-methylpiperidin-1-yl)methyl]-N-(1-propan-2-ylpiperidin-4-yl)piperidine-1-carboxamide
CID 100671853
3-amino-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]-3-phenylpropan-1-one
CID 119953477

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride (CID 119867618) is (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride is CC(C)C[C@H](N)C(=O)N1CCCC(CN2CCC(C)CC2)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride?
The InChIKey is PENRCRDHNJCBLI-FPUAHFBQSA-N. The full InChI is InChI=1S/C18H35N3O.2ClH/c1-14(2)11-17(19)18(22)21-8-4-5-16(13-21)12-20-9-6-15(3)7-10-20;;/h14-17H,4-13,19H2,1-3H3;2*1H/t16?,17-;;/m0../s1.
What are the key properties of (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride?
(2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride has a molecular weight of 382.42 g/mol, XLogP of 3.17, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-4-methyl-1-[3-[(4-methylpiperidin-1-yl)methyl]piperidin-1-yl]pentan-1-one;dihydrochloride is sourced from PubChem (CID 119867618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).