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

C19H21Cl2N3O — CID 44582921

IUPAC(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H19N3O.2ClH/c20-18(11-17-12-21-13-22-17)19(23)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15;;/h1-9,12-13,18H,10-11,20H2,(H,21,22);2*1H/t18-;;/m0../s1
InChIKeyXSOBBCNDWXDGBF-NTEVMMBTSA-N
MW378.30 g/mol
LogP3.60
Rot. Bonds6

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

(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride (PubChem CID 44582921) has the molecular formula C19H21Cl2N3O and a molecular weight of 378.30 g/mol. Its IUPAC name is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride
PubChem CID44582921
Molecular FormulaC19H21Cl2N3O
Molecular Weight378.30 g/mol
Exact Mass377.11
IUPAC Name(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride
SMILESCl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1
InChIInChI=1S/C19H19N3O.2ClH/c20-18(11-17-12-21-13-22-17)19(23)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15;;/h1-9,12-13,18H,10-11,20H2,(H,21,22);2*1H/t18-;;/m0../s1
InChIKeyXSOBBCNDWXDGBF-NTEVMMBTSA-N
XLogP3.60
TPSA71.77 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.30
LogP ≤ 53.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(1H-imidazol-4-yl)(phenyl)methanone
CID 556113
N-[2-(1H-imidazol-5-yl)ethyl]-4-phenylbenzamide
CID 7694012
4-(2,2-Diphenylethyl)imidazole
CID 147035
1-[3-(1H-imidazol-4-ylmethyl)phenyl]-3,3-dimethylbutan-1-one
CID 24825514
UR-PG153
CID 25150700
UR-PG55B
CID 25150704
Ac-His-D-Phe(4-I)-Arg-Phe(4-I)-NH2
CID 90643803
2-(4-fluorophenyl)-N-[2-(1H-imidazol-5-yl)ethyl]acetamide
CID 7692762
N-[2-(1H-imidazol-5-yl)ethyl]-2-phenylacetamide
CID 8030296
N-[2-(1H-imidazol-5-yl)ethyl]-3-phenylpropanamide
CID 5084113
N-(Phenylalanyl)histamine
CID 8022440
(S)-3-amino-1-(4-chlorophenyl)-4-(1H-imidazol-4-yl)butan-2-one dihydrochloride
CID 44307539

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride?
The IUPAC name of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride (CID 44582921) is (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride.
What is the SMILES notation for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride?
The canonical SMILES for (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride is Cl.Cl.N[C@@H](Cc1cnc[nH]1)C(=O)Cc1ccc(-c2ccccc2)cc1.
What is the InChIKey of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride?
The InChIKey is XSOBBCNDWXDGBF-NTEVMMBTSA-N. The full InChI is InChI=1S/C19H19N3O.2ClH/c20-18(11-17-12-21-13-22-17)19(23)10-14-6-8-16(9-7-14)15-4-2-1-3-5-15;;/h1-9,12-13,18H,10-11,20H2,(H,21,22);2*1H/t18-;;/m0../s1.
What are the key properties of (3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride?
(3S)-3-amino-4-(1H-imidazol-5-yl)-1-(4-phenylphenyl)butan-2-one;dihydrochloride has a molecular weight of 378.30 g/mol, XLogP of 3.60, 6 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-(4-phenylphenyl)butan-2-one;dihydrochloride is sourced from PubChem (CID 44582921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).