(2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one

C14H25N5O — CID 86784240

IUPAC(2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(Cc2nccn2C)CC1
InChIInChI=1S/C14H25N5O/c1-11(2)13(15)14(20)19-8-6-18(7-9-19)10-12-16-4-5-17(12)3/h4-5,11,13H,6-10,15H2,1-3H3/t13-/m0/s1
InChIKeyVTTCAHPYHOAPGT-ZDUSSCGKSA-N
MW279.39 g/mol
LogP0.05
Rot. Bonds4

About (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one

(2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one (PubChem CID 86784240) has the molecular formula C14H25N5O and a molecular weight of 279.39 g/mol. Its IUPAC name is (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one
PubChem CID86784240
Molecular FormulaC14H25N5O
Molecular Weight279.39 g/mol
Exact Mass279.21
IUPAC Name(2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one
SMILESCC(C)[C@H](N)C(=O)N1CCN(Cc2nccn2C)CC1
InChIInChI=1S/C14H25N5O/c1-11(2)13(15)14(20)19-8-6-18(7-9-19)10-12-16-4-5-17(12)3/h4-5,11,13H,6-10,15H2,1-3H3/t13-/m0/s1
InChIKeyVTTCAHPYHOAPGT-ZDUSSCGKSA-N
XLogP0.05
TPSA67.39 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.39
LogP ≤ 50.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Analyze (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one with MolForge

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Related Compounds

(2R)-2-amino-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 120872894
(2S)-1-(azepan-1-yl)-2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]propan-1-one
CID 95273427
(4-tert-butylphenyl)-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]methanone
CID 121450338
3-amino-4-methyl-1-(1-methylimidazol-2-yl)pentan-2-one
CID 116549035
2-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]-1-piperidin-1-ylethanone
CID 56885339
2-amino-3-(1-methylimidazol-2-yl)-1-piperazin-1-ylpropan-1-one
CID 82510942
N-[1-hydroxy-2-[4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]-2-oxoethyl]benzamide
CID 3737847
(2R)-2-amino-3-methyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 79013544
1-[6-hydroxy-4-[(1-methylimidazol-2-yl)methyl]-1,4-diazepan-1-yl]ethanone
CID 72858575
1-[(1-methylimidazol-2-yl)methyl]piperidine-4-carboxylic acid
CID 42961844
2-amino-3-methyl-1-[4-(2-methylpropyl)piperazin-1-yl]butan-1-one
CID 60962672
4,5,6-trimethyl-3-[4-[(1-methylimidazol-2-yl)methyl]piperazine-1-carbonyl]-1H-pyridin-2-one
CID 91833899

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The IUPAC name of (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one (CID 86784240) is (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one.
What is the SMILES notation for (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The canonical SMILES for (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one is CC(C)[C@H](N)C(=O)N1CCN(Cc2nccn2C)CC1.
What is the InChIKey of (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
The InChIKey is VTTCAHPYHOAPGT-ZDUSSCGKSA-N. The full InChI is InChI=1S/C14H25N5O/c1-11(2)13(15)14(20)19-8-6-18(7-9-19)10-12-16-4-5-17(12)3/h4-5,11,13H,6-10,15H2,1-3H3/t13-/m0/s1.
What are the key properties of (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one?
(2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one has a molecular weight of 279.39 g/mol, XLogP of 0.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-methyl-1-[4-[(1-methylimidazol-2-yl)methyl]piperazin-1-yl]butan-1-one is sourced from PubChem (CID 86784240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).