(4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one

C11H14N3O2+ — CID 7630134

IUPAC(4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one
SMILESC[N+]1=C(N)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C11H13N3O2/c1-14-9(10(16)13-11(14)12)6-7-2-4-8(15)5-3-7/h2-5,9H,6H2,1H3,(H3,12,13,15,16)/p+1/t9-/m1/s1
InChIKeySUEGSLHOJAQRBM-SECBINFHSA-O
MW220.25 g/mol
LogP-0.61
Rot. Bonds2

About (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one

(4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one (PubChem CID 7630134) has the molecular formula C11H14N3O2+ and a molecular weight of 220.25 g/mol. Its IUPAC name is (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one.

Molecular Properties

Compound Name(4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one
PubChem CID7630134
Molecular FormulaC11H14N3O2+
Molecular Weight220.25 g/mol
Exact Mass220.11
IUPAC Name(4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one
SMILESC[N+]1=C(N)NC(=O)[C@H]1Cc1ccc(O)cc1
InChIInChI=1S/C11H13N3O2/c1-14-9(10(16)13-11(14)12)6-7-2-4-8(15)5-3-7/h2-5,9H,6H2,1H3,(H3,12,13,15,16)/p+1/t9-/m1/s1
InChIKeySUEGSLHOJAQRBM-SECBINFHSA-O
XLogP-0.61
TPSA78.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.25
LogP ≤ 5-0.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
The IUPAC name of (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one (CID 7630134) is (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one.
What is the SMILES notation for (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
The canonical SMILES for (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one is C[N+]1=C(N)NC(=O)[C@H]1Cc1ccc(O)cc1.
What is the InChIKey of (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
The InChIKey is SUEGSLHOJAQRBM-SECBINFHSA-O. The full InChI is InChI=1S/C11H13N3O2/c1-14-9(10(16)13-11(14)12)6-7-2-4-8(15)5-3-7/h2-5,9H,6H2,1H3,(H3,12,13,15,16)/p+1/t9-/m1/s1.
What are the key properties of (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one?
(4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one has a molecular weight of 220.25 g/mol, XLogP of -0.61, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4R)-2-amino-4-[(4-hydroxyphenyl)methyl]-3-methyl-1,4-dihydroimidazol-3-ium-5-one is sourced from PubChem (CID 7630134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).