(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride

C12H24Cl2N4O — CID 119869283

IUPAC(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride
SMILESCc1nccn1CCNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C12H22N4O.2ClH/c1-9-14-5-7-16(9)8-6-15-11(17)10(13)12(2,3)4;;/h5,7,10H,6,8,13H2,1-4H3,(H,15,17);2*1H/t10-;;/m1../s1
InChIKeyRKTAEMCVNMPSSO-YQFADDPSSA-N
MW311.26 g/mol
LogP1.52
Rot. Bonds4

About (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride

(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride (PubChem CID 119869283) has the molecular formula C12H24Cl2N4O and a molecular weight of 311.26 g/mol. Its IUPAC name is (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride
PubChem CID119869283
Molecular FormulaC12H24Cl2N4O
Molecular Weight311.26 g/mol
Exact Mass310.13
IUPAC Name(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride
SMILESCc1nccn1CCNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl
InChIInChI=1S/C12H22N4O.2ClH/c1-9-14-5-7-16(9)8-6-15-11(17)10(13)12(2,3)4;;/h5,7,10H,6,8,13H2,1-4H3,(H,15,17);2*1H/t10-;;/m1../s1
InChIKeyRKTAEMCVNMPSSO-YQFADDPSSA-N
XLogP1.52
TPSA72.94 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.26
LogP ≤ 51.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

2-amino-3,3-dimethyl-N-[(1-methylimidazol-2-yl)methyl]butanamide
CID 76994588
2-amino-3,3-dimethyl-N-(2-pyrrol-1-ylethyl)butanamide
CID 106390962
(2S)-2-amino-3,3-dimethyl-N-[2-(3-propan-2-yl-1,2,4-triazol-4-yl)ethyl]butanamide
CID 119891087
2-methyl-2-[2-(2-methylimidazol-1-yl)ethylamino]butanoic acid
CID 79789629
1-amino-N-[2-(2-methylimidazol-1-yl)ethyl]cyclohexane-1-carboxamide
CID 119869306
methyl 2-amino-4-(2-methylimidazol-1-yl)butanoate
CID 63039745
(2S)-2-amino-3,3-dimethyl-N-[[6-(2-methylimidazol-1-yl)-3-pyridinyl]methyl]butanamide
CID 119848280
2,2-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]propan-1-amine
CID 61493565
methyl 2-bromo-3-[2-(2-methylimidazol-1-yl)ethylamino]propanoate
CID 103492286
3-methyl-N-[2-(2-methylimidazol-1-yl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905476
N-[2-(2-methylimidazol-1-yl)ethyl]pyrrolidine-3-carboxamide;dihydrochloride
CID 119869315
2-amino-N-[2-methyl-3-(2-methylimidazol-1-yl)propyl]propanamide
CID 119857841

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride?
The IUPAC name of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride (CID 119869283) is (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride is Cc1nccn1CCNC(=O)[C@@H](N)C(C)(C)C.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride?
The InChIKey is RKTAEMCVNMPSSO-YQFADDPSSA-N. The full InChI is InChI=1S/C12H22N4O.2ClH/c1-9-14-5-7-16(9)8-6-15-11(17)10(13)12(2,3)4;;/h5,7,10H,6,8,13H2,1-4H3,(H,15,17);2*1H/t10-;;/m1../s1.
What are the key properties of (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride?
(2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride has a molecular weight of 311.26 g/mol, XLogP of 1.52, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3,3-dimethyl-N-[2-(2-methylimidazol-1-yl)ethyl]butanamide;dihydrochloride is sourced from PubChem (CID 119869283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).