(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride

C17H19Cl2N3O — CID 44582648

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C17H17N3O.2ClH/c18-16(9-14-10-19-11-20-14)17(21)8-13-6-3-5-12-4-1-2-7-15(12)13;;/h1-7,10-11,16H,8-9,18H2,(H,19,20);2*1H/t16-;;/m0../s1
InChIKeyPBUNKRPLRQAAKL-SQKCAUCHSA-N
MW352.26 g/mol
LogP3.09
Rot. Bonds5

About (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride (PubChem CID 44582648) has the molecular formula C17H19Cl2N3O and a molecular weight of 352.26 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride
PubChem CID44582648
Molecular FormulaC17H19Cl2N3O
Molecular Weight352.26 g/mol
Exact Mass351.09
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1cccc2ccccc12
InChIInChI=1S/C17H17N3O.2ClH/c18-16(9-14-10-19-11-20-14)17(21)8-13-6-3-5-12-4-1-2-7-15(12)13;;/h1-7,10-11,16H,8-9,18H2,(H,19,20);2*1H/t16-;;/m0../s1
InChIKeyPBUNKRPLRQAAKL-SQKCAUCHSA-N
XLogP3.09
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.26
LogP ≤ 53.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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CID 122459100
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CID 22803161
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-phenylphenyl)phenyl]butan-2-one
CID 70890206
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-[4-[(E)-2-phenylethenyl]phenyl]butan-2-one
CID 46207139
2-amino-3-(1H-imidazol-5-yl)propanoic acid;pyridine-2,6-dicarboxylic acid
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(3S)-3-amino-1-(3,4-dichlorophenyl)-4-(1H-imidazol-5-yl)butan-2-one;tetrahydrochloride
CID 90664294
N-[1-hydroxy-3-(1H-imidazol-5-yl)propan-2-yl]-3-naphthalen-1-yl-2-(naphthalen-1-ylmethyl)propanamide
CID 19593545
2-amino-3-(1H-imidazol-5-yl)propanoic acid;2-phenylacetic acid
CID 174909825
2-amino-1-(1H-imidazol-5-yl)pentan-3-one;ethane
CID 168886358
3-amino-4-(1H-imidazol-5-yl)-1-[4-(4-methylphenyl)phenyl]butan-2-one
CID 70890355
(2S)-2-amino-3-(1H-imidazol-5-yl)-N-naphthalen-2-ylpropanamide
CID 688489
2-amino-3-(1H-imidazol-5-yl)propanoic acid;hydrate;hydrochloride
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Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride (CID 44582648) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1cccc2ccccc12.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride?
The InChIKey is PBUNKRPLRQAAKL-SQKCAUCHSA-N. The full InChI is InChI=1S/C17H17N3O.2ClH/c18-16(9-14-10-19-11-20-14)17(21)8-13-6-3-5-12-4-1-2-7-15(12)13;;/h1-7,10-11,16H,8-9,18H2,(H,19,20);2*1H/t16-;;/m0../s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride has a molecular weight of 352.26 g/mol, XLogP of 3.09, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-naphthalen-1-ylbutan-2-one;dihydrochloride is sourced from PubChem (CID 44582648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).