(2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride

C14H31Cl2N3O — CID 119855588

IUPAC(2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride
SMILESCN1CCCC(CN(C)C(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C14H29N3O.2ClH/c1-14(2,3)12(15)13(18)17(5)10-11-7-6-8-16(4)9-11;;/h11-12H,6-10,15H2,1-5H3;2*1H/t11?,12-;;/m1../s1
InChIKeyGIQJIUYBAMCAQB-GZLBOCEFSA-N
MW328.33 g/mol
LogP2.00
Rot. Bonds3

About (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride

(2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride (PubChem CID 119855588) has the molecular formula C14H31Cl2N3O and a molecular weight of 328.33 g/mol. Its IUPAC name is (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride
PubChem CID119855588
Molecular FormulaC14H31Cl2N3O
Molecular Weight328.33 g/mol
Exact Mass327.18
IUPAC Name(2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride
SMILESCN1CCCC(CN(C)C(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl
InChIInChI=1S/C14H29N3O.2ClH/c1-14(2,3)12(15)13(18)17(5)10-11-7-6-8-16(4)9-11;;/h11-12H,6-10,15H2,1-5H3;2*1H/t11?,12-;;/m1../s1
InChIKeyGIQJIUYBAMCAQB-GZLBOCEFSA-N
XLogP2.00
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-4-yl)methyl]butanamide
CID 76988468
(2S)-2-amino-N-(cyclohexylmethyl)-N,3,3-trimethylbutanamide;hydrochloride
CID 119704436
2-(dimethylamino)-2-hydroxy-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]acetamide
CID 170730006
2-amino-N,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]pentanamide
CID 119855609
1-methyl-1-[(1-methylpiperidin-3-yl)methyl]urea
CID 115168460
2-cyano-N,3-dimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide
CID 115188639
(2R)-2-amino-N-methyl-N-[(1-methylpyrrolidin-3-yl)methyl]propanamide
CID 78928409
(2R)-2-amino-N-methyl-N-[[(3R)-1-methylpiperidin-3-yl]methyl]-2-phenylacetamide
CID 125147227
2-amino-N-methyl-N-[(1-methylpiperidin-3-yl)methyl]-2-phenylacetamide
CID 119855554
3-amino-4-[methyl-[(1-methylpyrrolidin-3-yl)methyl]amino]-4-oxobutanoic acid
CID 64894600
(2S)-2-amino-N,3,3-trimethyl-N-(oxolan-2-ylmethyl)butanamide;hydrochloride
CID 119708785
(2S)-2-amino-N,3,3-trimethyl-N-[2-(1-methylpiperidin-2-yl)ethyl]butanamide;dihydrochloride
CID 119894079

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride (CID 119855588) is (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride is CN1CCCC(CN(C)C(=O)[C@@H](N)C(C)(C)C)C1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride?
The InChIKey is GIQJIUYBAMCAQB-GZLBOCEFSA-N. The full InChI is InChI=1S/C14H29N3O.2ClH/c1-14(2,3)12(15)13(18)17(5)10-11-7-6-8-16(4)9-11;;/h11-12H,6-10,15H2,1-5H3;2*1H/t11?,12-;;/m1../s1.
What are the key properties of (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride?
(2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride has a molecular weight of 328.33 g/mol, XLogP of 2.00, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N,3,3-trimethyl-N-[(1-methylpiperidin-3-yl)methyl]butanamide;dihydrochloride is sourced from PubChem (CID 119855588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).