(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride

C21H32Cl2N4O — CID 119803732

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
SMILESCC1(C)CCCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O.2ClH/c1-21(2)9-6-11-25(12-10-21)20(26)19(22)13-18-15-24(16-23-18)14-17-7-4-3-5-8-17;;/h3-5,7-8,15-16,19H,6,9-14,22H2,1-2H3;2*1H/t19-;;/m0../s1
InChIKeyPTAKGJIHVILTBS-TXEPZDRESA-N
MW427.42 g/mol
LogP3.68
Rot. Bonds5

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride (PubChem CID 119803732) has the molecular formula C21H32Cl2N4O and a molecular weight of 427.42 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
PubChem CID119803732
Molecular FormulaC21H32Cl2N4O
Molecular Weight427.42 g/mol
Exact Mass426.20
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
SMILESCC1(C)CCCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl
InChIInChI=1S/C21H30N4O.2ClH/c1-21(2)9-6-11-25(12-10-21)20(26)19(22)13-18-15-24(16-23-18)14-17-7-4-3-5-8-17;;/h3-5,7-8,15-16,19H,6,9-14,22H2,1-2H3;2*1H/t19-;;/m0../s1
InChIKeyPTAKGJIHVILTBS-TXEPZDRESA-N
XLogP3.68
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.42
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
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CID 119806055
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one
CID 119703068
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
CID 119826656
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119671990
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
CID 119732802
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
CID 119793048
2-amino-1-(3,3-dimethylpiperidin-1-yl)-3-phenylpropan-1-one;hydrochloride
CID 119295543
4-[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-1-cyclopropylpiperazin-2-one
CID 119788597
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-cyclohexylethyl)propanamide;dihydrochloride
CID 119725748
2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-N-(2-piperidin-1-ylethyl)propanamide
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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride (CID 119803732) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride is CC1(C)CCCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)CC1.Cl.Cl.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride?
The InChIKey is PTAKGJIHVILTBS-TXEPZDRESA-N. The full InChI is InChI=1S/C21H30N4O.2ClH/c1-21(2)9-6-11-25(12-10-21)20(26)19(22)13-18-15-24(16-23-18)14-17-7-4-3-5-8-17;;/h3-5,7-8,15-16,19H,6,9-14,22H2,1-2H3;2*1H/t19-;;/m0../s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride has a molecular weight of 427.42 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride is sourced from PubChem (CID 119803732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).