(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride

C18H31Cl2N3O — CID 119900202

IUPAC(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCN(c1ccccc1)C1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-18(2,3)16(19)17(22)21-12-10-15(11-13-21)20(4)14-8-6-5-7-9-14;;/h5-9,15-16H,10-13,19H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeyREHWHTJASRNVTF-GGMCWBHBSA-N
MW376.37 g/mol
LogP3.33
Rot. Bonds3

About (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride

(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride (PubChem CID 119900202) has the molecular formula C18H31Cl2N3O and a molecular weight of 376.37 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
PubChem CID119900202
Molecular FormulaC18H31Cl2N3O
Molecular Weight376.37 g/mol
Exact Mass375.18
IUPAC Name(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride
SMILESCN(c1ccccc1)C1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl
InChIInChI=1S/C18H29N3O.2ClH/c1-18(2,3)16(19)17(22)21-12-10-15(11-13-21)20(4)14-8-6-5-7-9-14;;/h5-9,15-16H,10-13,19H2,1-4H3;2*1H/t16-;;/m1../s1
InChIKeyREHWHTJASRNVTF-GGMCWBHBSA-N
XLogP3.33
TPSA49.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500376.37
LogP ≤ 53.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride with MolForge

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Launch Full Analysis

Related Compounds

2-amino-2-methyl-1-[4-(N-methylanilino)piperidin-1-yl]propan-1-one;dihydrochloride
CID 119900172
(2S)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119671897
(2R)-2-amino-1-(4-benzylpiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 103928446
2-amino-1-(4-anilinopiperidin-1-yl)-3,3-dimethylbutan-1-one
CID 77309770
(2S)-2-amino-3,3-dimethyl-1-(4-methylpiperidin-1-yl)butan-1-one;hydrochloride
CID 119675086
(2S)-2-amino-1-(4-benzyl-5-methyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 119896976
(2S)-2-amino-1-(4-benzoyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 86780212
(2S)-2-amino-1-(3-ethyl-4-phenylpiperidin-1-yl)-3,3-dimethylbutan-1-one;hydrochloride
CID 119817662
2-amino-3,3-dimethyl-1-[4-(trifluoromethyl)piperidin-1-yl]butan-1-one
CID 77073242
(2S)-2-amino-1-[4-[(2-methoxyphenyl)methyl]piperidin-1-yl]-3,3-dimethylbutan-1-one;hydrochloride
CID 119769107
2-amino-1-(4-benzylpiperazin-1-yl)-3,3-dimethylbutan-1-one
CID 76892322
(2S)-2-amino-1-(1,3-dihydroisoindol-2-yl)-3,3-dimethylbutan-1-one
CID 55049812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride (CID 119900202) is (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride is CN(c1ccccc1)C1CCN(C(=O)[C@@H](N)C(C)(C)C)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride?
The InChIKey is REHWHTJASRNVTF-GGMCWBHBSA-N. The full InChI is InChI=1S/C18H29N3O.2ClH/c1-18(2,3)16(19)17(22)21-12-10-15(11-13-21)20(4)14-8-6-5-7-9-14;;/h5-9,15-16H,10-13,19H2,1-4H3;2*1H/t16-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride has a molecular weight of 376.37 g/mol, XLogP of 3.33, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-1-[4-(N-methylanilino)piperidin-1-yl]butan-1-one;dihydrochloride is sourced from PubChem (CID 119900202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).