(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride

C9H20ClN3O — CID 130757949

IUPAC(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride
SMILESCC[C@@H](N)C(=O)N1CCNC[C@@H]1C.Cl
InChIInChI=1S/C9H19N3O.ClH/c1-3-8(10)9(13)12-5-4-11-6-7(12)2;/h7-8,11H,3-6,10H2,1-2H3;1H/t7-,8+;/m0./s1
InChIKeyDNQSMGUCKVABMV-KZYPOYLOSA-N
MW221.73 g/mol
LogP-0.03
Rot. Bonds2

About (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride

(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride (PubChem CID 130757949) has the molecular formula C9H20ClN3O and a molecular weight of 221.73 g/mol. Its IUPAC name is (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride.

Molecular Properties

Compound Name(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride
PubChem CID130757949
Molecular FormulaC9H20ClN3O
Molecular Weight221.73 g/mol
Exact Mass221.13
IUPAC Name(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride
SMILESCC[C@@H](N)C(=O)N1CCNC[C@@H]1C.Cl
InChIInChI=1S/C9H19N3O.ClH/c1-3-8(10)9(13)12-5-4-11-6-7(12)2;/h7-8,11H,3-6,10H2,1-2H3;1H/t7-,8+;/m0./s1
InChIKeyDNQSMGUCKVABMV-KZYPOYLOSA-N
XLogP-0.03
TPSA58.36 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.73
LogP ≤ 5-0.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-1-[(2R)-2-methylpiperazin-1-yl]butan-1-one
CID 82756442
2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128920292
(2S)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]propan-1-one
CID 128923025
ethyl 2-methylpiperazine-1-carboxylate;hydrochloride
CID 118918526
2-ethyl-1-(2-methylpiperazin-1-yl)hexan-1-one
CID 50999951
3-amino-1-(2-methylpiperazin-1-yl)butan-1-one
CID 128919979
2-(2,5-dimethylpyrrolidin-1-yl)-1-(2-methylpiperazin-1-yl)propan-1-one
CID 62672063
1-(2-methylpiperazin-1-yl)propan-1-one
CID 10820824
2-butylsulfanyl-1-(2-methylpiperazin-1-yl)propan-1-one;hydrochloride
CID 119471231
1-(2-methylpiperazin-1-yl)-2-phenylbutan-1-one
CID 62673993
(2S)-2-methylpiperazine-1-carboxamide
CID 66855874
(2S)-2-amino-1-(2,4-dimethylpiperidin-1-yl)butan-1-one
CID 79023304

Frequently Asked Questions

What is the IUPAC name of (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride?
The IUPAC name of (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride (CID 130757949) is (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride.
What is the SMILES notation for (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride?
The canonical SMILES for (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride is CC[C@@H](N)C(=O)N1CCNC[C@@H]1C.Cl.
What is the InChIKey of (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride?
The InChIKey is DNQSMGUCKVABMV-KZYPOYLOSA-N. The full InChI is InChI=1S/C9H19N3O.ClH/c1-3-8(10)9(13)12-5-4-11-6-7(12)2;/h7-8,11H,3-6,10H2,1-2H3;1H/t7-,8+;/m0./s1.
What are the key properties of (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride?
(2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride has a molecular weight of 221.73 g/mol, XLogP of -0.03, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-amino-1-[(2S)-2-methylpiperazin-1-yl]butan-1-one;hydrochloride is sourced from PubChem (CID 130757949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).