(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one

C20H28N4O — CID 119732802

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1
InChIInChI=1S/C20H28N4O/c1-2-16-9-6-10-24(13-16)20(25)19(21)11-18-14-23(15-22-18)12-17-7-4-3-5-8-17/h3-5,7-8,14-16,19H,2,6,9-13,21H2,1H3/t16?,19-/m0/s1
InChIKeyGYTZXOBCHRDUDG-CVMIBEPCSA-N
MW340.47 g/mol
LogP2.45
Rot. Bonds6

About (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one (PubChem CID 119732802) has the molecular formula C20H28N4O and a molecular weight of 340.47 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
PubChem CID119732802
Molecular FormulaC20H28N4O
Molecular Weight340.47 g/mol
Exact Mass340.23
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one
SMILESCCC1CCCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1
InChIInChI=1S/C20H28N4O/c1-2-16-9-6-10-24(13-16)20(25)19(21)11-18-14-23(15-22-18)12-17-7-4-3-5-8-17/h3-5,7-8,14-16,19H,2,6,9-13,21H2,1H3/t16?,19-/m0/s1
InChIKeyGYTZXOBCHRDUDG-CVMIBEPCSA-N
XLogP2.45
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.47
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-propan-2-ylpiperidin-1-yl)propan-1-one;dihydrochloride
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-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119671990
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
CID 119803732
(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-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
(2S)-2-amino-1-(3-ethylpiperidin-1-yl)-4-phenylbutan-1-one
CID 104983954
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
CID 119793048
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
(2S)-2-amino-1-(4-ethylazepan-1-yl)-3-phenylpropan-1-one
CID 78992748
2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one (CID 119732802) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one is CCC1CCCN(C(=O)[C@@H](N)Cc2cn(Cc3ccccc3)cn2)C1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one?
The InChIKey is GYTZXOBCHRDUDG-CVMIBEPCSA-N. The full InChI is InChI=1S/C20H28N4O/c1-2-16-9-6-10-24(13-16)20(25)19(21)11-18-14-23(15-22-18)12-17-7-4-3-5-8-17/h3-5,7-8,14-16,19H,2,6,9-13,21H2,1H3/t16?,19-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3-ethylpiperidin-1-yl)propan-1-one has a molecular weight of 340.47 g/mol, XLogP of 2.45, 6 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-(3-ethylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 119732802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).