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

C24H28N4O — CID 119703068

IUPAC(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one
SMILESN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H28N4O/c25-23(15-22-17-27(18-26-22)16-19-7-3-1-4-8-19)24(29)28-13-11-21(12-14-28)20-9-5-2-6-10-20/h1-10,17-18,21,23H,11-16,25H2/t23-/m0/s1
InChIKeyKUELJJKJOMDDIO-QHCPKHFHSA-N
MW388.52 g/mol
LogP3.21
Rot. Bonds6

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

(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one (PubChem CID 119703068) has the molecular formula C24H28N4O and a molecular weight of 388.52 g/mol. Its IUPAC name is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one.

Molecular Properties

Compound Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one
PubChem CID119703068
Molecular FormulaC24H28N4O
Molecular Weight388.52 g/mol
Exact Mass388.23
IUPAC Name(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one
SMILESN[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)N1CCC(c2ccccc2)CC1
InChIInChI=1S/C24H28N4O/c25-23(15-22-17-27(18-26-22)16-19-7-3-1-4-8-19)24(29)28-13-11-21(12-14-28)20-9-5-2-6-10-20/h1-10,17-18,21,23H,11-16,25H2/t23-/m0/s1
InChIKeyKUELJJKJOMDDIO-QHCPKHFHSA-N
XLogP3.21
TPSA64.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.52
LogP ≤ 53.21
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-(4,4-dimethylazepan-1-yl)propan-1-one;dihydrochloride
CID 119803732
(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-(3,5-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119671990
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-ethylpiperazin-1-yl)propan-1-one;trihydrochloride
CID 119826656
4-[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-1-cyclopropylpiperazin-2-one
CID 119788597
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(3,3-dimethylpiperidin-1-yl)propan-1-one;dihydrochloride
CID 119734709
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-[2-(methoxymethyl)morpholin-4-yl]propan-1-one;dihydrochloride
CID 119793048
2-amino-3-(1-benzylimidazol-4-yl)-N-(1-methylpiperidin-4-yl)propanamide
CID 69137777
1-[2-amino-3-(1-benzylimidazol-4-yl)propanoyl]-2,5-dihydropyrrole-2-carbonitrile
CID 18772240
(2S)-2-amino-1-(4-phenylpiperidin-1-yl)butan-1-one
CID 79024088
(2S)-2-amino-N-[2-[2-[[(2S)-2-amino-3-(1-benzylimidazol-4-yl)propanoyl]amino]ethylamino]ethyl]-3-(1-benzylimidazol-4-yl)propanamide
CID 11827812

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
The IUPAC name of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one (CID 119703068) is (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one.
What is the SMILES notation for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
The canonical SMILES for (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one is N[C@@H](Cc1cn(Cc2ccccc2)cn1)C(=O)N1CCC(c2ccccc2)CC1.
What is the InChIKey of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
The InChIKey is KUELJJKJOMDDIO-QHCPKHFHSA-N. The full InChI is InChI=1S/C24H28N4O/c25-23(15-22-17-27(18-26-22)16-19-7-3-1-4-8-19)24(29)28-13-11-21(12-14-28)20-9-5-2-6-10-20/h1-10,17-18,21,23H,11-16,25H2/t23-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one?
(2S)-2-amino-3-(1-benzylimidazol-4-yl)-1-(4-phenylpiperidin-1-yl)propan-1-one has a molecular weight of 388.52 g/mol, XLogP of 3.21, 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-(4-phenylpiperidin-1-yl)propan-1-one is sourced from PubChem (CID 119703068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).