(5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one

C23H42N4O — CID 11223035

IUPAC(5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one
SMILESCCCCN[C@@H]1CCCC(C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C23H42N4O/c1-3-4-15-25-20-12-8-11-19(16-20)17-23(21(28)27(2)22(24)26-23)14-13-18-9-6-5-7-10-18/h18-20,25H,3-17H2,1-2H3,(H2,24,26)/t19?,20-,23-/m1/s1
InChIKeyMIMRGMQRZKTUTO-CXAYOUKQSA-N
MW390.62 g/mol
LogP4.21
Rot. Bonds9

About (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one

(5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one (PubChem CID 11223035) has the molecular formula C23H42N4O and a molecular weight of 390.62 g/mol. Its IUPAC name is (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one.

Molecular Properties

Compound Name(5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one
PubChem CID11223035
Molecular FormulaC23H42N4O
Molecular Weight390.62 g/mol
Exact Mass390.34
IUPAC Name(5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one
SMILESCCCCN[C@@H]1CCCC(C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1
InChIInChI=1S/C23H42N4O/c1-3-4-15-25-20-12-8-11-19(16-20)17-23(21(28)27(2)22(24)26-23)14-13-18-9-6-5-7-10-18/h18-20,25H,3-17H2,1-2H3,(H2,24,26)/t19?,20-,23-/m1/s1
InChIKeyMIMRGMQRZKTUTO-CXAYOUKQSA-N
XLogP4.21
TPSA70.72 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.62
LogP ≤ 54.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
The IUPAC name of (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one (CID 11223035) is (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one.
What is the SMILES notation for (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
The canonical SMILES for (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one is CCCCN[C@@H]1CCCC(C[C@@]2(CCC3CCCCC3)N=C(N)N(C)C2=O)C1.
What is the InChIKey of (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
The InChIKey is MIMRGMQRZKTUTO-CXAYOUKQSA-N. The full InChI is InChI=1S/C23H42N4O/c1-3-4-15-25-20-12-8-11-19(16-20)17-23(21(28)27(2)22(24)26-23)14-13-18-9-6-5-7-10-18/h18-20,25H,3-17H2,1-2H3,(H2,24,26)/t19?,20-,23-/m1/s1.
What are the key properties of (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one?
(5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one has a molecular weight of 390.62 g/mol, XLogP of 4.21, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5R)-2-amino-5-[[(3R)-3-(butylamino)cyclohexyl]methyl]-5-(2-cyclohexylethyl)-3-methylimidazol-4-one is sourced from PubChem (CID 11223035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).