(4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride

C18H22ClN3O — CID 127039488

IUPAC(4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride
SMILESCOc1ccc(C[C@H]2CN(Cc3ccccc3)C(N)=N2)cc1.Cl
InChIInChI=1S/C18H21N3O.ClH/c1-22-17-9-7-14(8-10-17)11-16-13-21(18(19)20-16)12-15-5-3-2-4-6-15;/h2-10,16H,11-13H2,1H3,(H2,19,20);1H/t16-;/m0./s1
InChIKeyNOERTKKSNVHMMI-NTISSMGPSA-N
MW331.85 g/mol
LogP2.86
Rot. Bonds5

About (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride

(4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride (PubChem CID 127039488) has the molecular formula C18H22ClN3O and a molecular weight of 331.85 g/mol. Its IUPAC name is (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride.

Molecular Properties

Compound Name(4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride
PubChem CID127039488
Molecular FormulaC18H22ClN3O
Molecular Weight331.85 g/mol
Exact Mass331.15
IUPAC Name(4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride
SMILESCOc1ccc(C[C@H]2CN(Cc3ccccc3)C(N)=N2)cc1.Cl
InChIInChI=1S/C18H21N3O.ClH/c1-22-17-9-7-14(8-10-17)11-16-13-21(18(19)20-16)12-15-5-3-2-4-6-15;/h2-10,16H,11-13H2,1H3,(H2,19,20);1H/t16-;/m0./s1
InChIKeyNOERTKKSNVHMMI-NTISSMGPSA-N
XLogP2.86
TPSA50.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500331.85
LogP ≤ 52.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride?
The IUPAC name of (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride (CID 127039488) is (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride.
What is the SMILES notation for (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride?
The canonical SMILES for (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride is COc1ccc(C[C@H]2CN(Cc3ccccc3)C(N)=N2)cc1.Cl.
What is the InChIKey of (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride?
The InChIKey is NOERTKKSNVHMMI-NTISSMGPSA-N. The full InChI is InChI=1S/C18H21N3O.ClH/c1-22-17-9-7-14(8-10-17)11-16-13-21(18(19)20-16)12-15-5-3-2-4-6-15;/h2-10,16H,11-13H2,1H3,(H2,19,20);1H/t16-;/m0./s1.
What are the key properties of (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride?
(4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride has a molecular weight of 331.85 g/mol, XLogP of 2.86, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-1-benzyl-4-[(4-methoxyphenyl)methyl]-4,5-dihydroimidazol-2-amine;hydrochloride is sourced from PubChem (CID 127039488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).