(5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one

C26H38ClN3O — CID 89129037

IUPAC(5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one
SMILESCc1cc(Cl)ccc1CN1C(=O)[C@@](CCC2CCCCC2)(CC2CCCCC2)N=C1N
InChIInChI=1S/C26H38ClN3O/c1-19-16-23(27)13-12-22(19)18-30-24(31)26(29-25(30)28,17-21-10-6-3-7-11-21)15-14-20-8-4-2-5-9-20/h12-13,16,20-21H,2-11,14-15,17-18H2,1H3,(H2,28,29)/t26-/m1/s1
InChIKeyKMANBPQEIITYBJ-AREMUKBSSA-N
MW444.06 g/mol
LogP6.38
Rot. Bonds7

About (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one

(5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one (PubChem CID 89129037) has the molecular formula C26H38ClN3O and a molecular weight of 444.06 g/mol. Its IUPAC name is (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one
PubChem CID89129037
Molecular FormulaC26H38ClN3O
Molecular Weight444.06 g/mol
Exact Mass443.27
IUPAC Name(5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one
SMILESCc1cc(Cl)ccc1CN1C(=O)[C@@](CCC2CCCCC2)(CC2CCCCC2)N=C1N
InChIInChI=1S/C26H38ClN3O/c1-19-16-23(27)13-12-22(19)18-30-24(31)26(29-25(30)28,17-21-10-6-3-7-11-21)15-14-20-8-4-2-5-9-20/h12-13,16,20-21H,2-11,14-15,17-18H2,1H3,(H2,28,29)/t26-/m1/s1
InChIKeyKMANBPQEIITYBJ-AREMUKBSSA-N
XLogP6.38
TPSA58.69 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500444.06
LogP ≤ 56.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one?
The IUPAC name of (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one (CID 89129037) is (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one.
What is the SMILES notation for (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one?
The canonical SMILES for (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one is Cc1cc(Cl)ccc1CN1C(=O)[C@@](CCC2CCCCC2)(CC2CCCCC2)N=C1N.
What is the InChIKey of (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one?
The InChIKey is KMANBPQEIITYBJ-AREMUKBSSA-N. The full InChI is InChI=1S/C26H38ClN3O/c1-19-16-23(27)13-12-22(19)18-30-24(31)26(29-25(30)28,17-21-10-6-3-7-11-21)15-14-20-8-4-2-5-9-20/h12-13,16,20-21H,2-11,14-15,17-18H2,1H3,(H2,28,29)/t26-/m1/s1.
What are the key properties of (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one?
(5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one has a molecular weight of 444.06 g/mol, XLogP of 6.38, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-3-[(4-chloro-2-methylphenyl)methyl]-5-(2-cyclohexylethyl)-5-(cyclohexylmethyl)imidazol-4-one is sourced from PubChem (CID 89129037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).