3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile

C27H32N4O2 — CID 129193314

IUPAC3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile
SMILESCCc1ccc(-c2cc(C#N)cc(OC)c2)cc1C1(C2CCC(OC)CC2)N=C(C)C(N)=N1
InChIInChI=1S/C27H32N4O2/c1-5-19-6-7-20(21-12-18(16-28)13-24(14-21)33-4)15-25(19)27(30-17(2)26(29)31-27)22-8-10-23(32-3)11-9-22/h6-7,12-15,22-23H,5,8-11H2,1-4H3,(H2,29,31)
InChIKeyBUMYRHMQNAKDEB-UHFFFAOYSA-N
MW444.58 g/mol
LogP4.99
Rot. Bonds6

About 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile

3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile (PubChem CID 129193314) has the molecular formula C27H32N4O2 and a molecular weight of 444.58 g/mol. Its IUPAC name is 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile.

Molecular Properties

Compound Name3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile
PubChem CID129193314
Molecular FormulaC27H32N4O2
Molecular Weight444.58 g/mol
Exact Mass444.25
IUPAC Name3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile
SMILESCCc1ccc(-c2cc(C#N)cc(OC)c2)cc1C1(C2CCC(OC)CC2)N=C(C)C(N)=N1
InChIInChI=1S/C27H32N4O2/c1-5-19-6-7-20(21-12-18(16-28)13-24(14-21)33-4)15-25(19)27(30-17(2)26(29)31-27)22-8-10-23(32-3)11-9-22/h6-7,12-15,22-23H,5,8-11H2,1-4H3,(H2,29,31)
InChIKeyBUMYRHMQNAKDEB-UHFFFAOYSA-N
XLogP4.99
TPSA92.99 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.58
LogP ≤ 54.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile?
The IUPAC name of 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile (CID 129193314) is 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile.
What is the SMILES notation for 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile?
The canonical SMILES for 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile is CCc1ccc(-c2cc(C#N)cc(OC)c2)cc1C1(C2CCC(OC)CC2)N=C(C)C(N)=N1.
What is the InChIKey of 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile?
The InChIKey is BUMYRHMQNAKDEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O2/c1-5-19-6-7-20(21-12-18(16-28)13-24(14-21)33-4)15-25(19)27(30-17(2)26(29)31-27)22-8-10-23(32-3)11-9-22/h6-7,12-15,22-23H,5,8-11H2,1-4H3,(H2,29,31).
What are the key properties of 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile?
3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile has a molecular weight of 444.58 g/mol, XLogP of 4.99, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[4-amino-2-(4-methoxycyclohexyl)-5-methylimidazol-2-yl]-4-ethylphenyl]-5-methoxybenzonitrile is sourced from PubChem (CID 129193314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).