[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate

C27H35N3O2 — CID 145328972

IUPAC[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate
SMILESCCN(CC)c1ccc(-c2nc3ccccc3n2[C@H](C)C(=O)OC2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C27H35N3O2/c1-5-29(6-2)22-16-14-21(15-17-22)26-28-24-12-7-8-13-25(24)30(26)20(4)27(31)32-23-11-9-10-19(3)18-23/h7-8,12-17,19-20,23H,5-6,9-11,18H2,1-4H3/t19-,20-,23?/m1/s1
InChIKeyZGDBDJVXGOPJDE-VJOPYQGCSA-N
MW433.60 g/mol
LogP6.23
Rot. Bonds7

About [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate

[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate (PubChem CID 145328972) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate.

Molecular Properties

Compound Name[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate
PubChem CID145328972
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate
SMILESCCN(CC)c1ccc(-c2nc3ccccc3n2[C@H](C)C(=O)OC2CCC[C@@H](C)C2)cc1
InChIInChI=1S/C27H35N3O2/c1-5-29(6-2)22-16-14-21(15-17-22)26-28-24-12-7-8-13-25(24)30(26)20(4)27(31)32-23-11-9-10-19(3)18-23/h7-8,12-17,19-20,23H,5-6,9-11,18H2,1-4H3/t19-,20-,23?/m1/s1
InChIKeyZGDBDJVXGOPJDE-VJOPYQGCSA-N
XLogP6.23
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500433.60
LogP ≤ 56.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate?
The IUPAC name of [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate (CID 145328972) is [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate.
What is the SMILES notation for [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate?
The canonical SMILES for [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate is CCN(CC)c1ccc(-c2nc3ccccc3n2[C@H](C)C(=O)OC2CCC[C@@H](C)C2)cc1.
What is the InChIKey of [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate?
The InChIKey is ZGDBDJVXGOPJDE-VJOPYQGCSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-5-29(6-2)22-16-14-21(15-17-22)26-28-24-12-7-8-13-25(24)30(26)20(4)27(31)32-23-11-9-10-19(3)18-23/h7-8,12-17,19-20,23H,5-6,9-11,18H2,1-4H3/t19-,20-,23?/m1/s1.
What are the key properties of [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate?
[(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate has a molecular weight of 433.60 g/mol, XLogP of 6.23, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3R)-3-methylcyclohexyl] (2R)-2-[2-[4-(diethylamino)phenyl]benzimidazol-1-yl]propanoate is sourced from PubChem (CID 145328972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).