4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile

C27H31N5O2 — CID 11730182

IUPAC4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H31N5O2/c1-4-27(12-5-6-13-31(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(29)23-17-30-18-32(23)3/h7-11,14-15,17-18,25H,4-6,12-13,29H2,1-3H3
InChIKeyZFBGYVVVVKZTFW-UHFFFAOYSA-N
MW457.58 g/mol
LogP4.42
Rot. Bonds6

About 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile

4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile (PubChem CID 11730182) has the molecular formula C27H31N5O2 and a molecular weight of 457.58 g/mol. Its IUPAC name is 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile.

Molecular Properties

Compound Name4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile
PubChem CID11730182
Molecular FormulaC27H31N5O2
Molecular Weight457.58 g/mol
Exact Mass457.25
IUPAC Name4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O
InChIInChI=1S/C27H31N5O2/c1-4-27(12-5-6-13-31(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(29)23-17-30-18-32(23)3/h7-11,14-15,17-18,25H,4-6,12-13,29H2,1-3H3
InChIKeyZFBGYVVVVKZTFW-UHFFFAOYSA-N
XLogP4.42
TPSA97.17 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.58
LogP ≤ 54.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile?
The IUPAC name of 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile (CID 11730182) is 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile.
What is the SMILES notation for 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile?
The canonical SMILES for 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile is CCC1(c2cccc(Oc3cc(C(N)c4cncn4C)ccc3C#N)c2)CCCCN(C)C1=O.
What is the InChIKey of 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile?
The InChIKey is ZFBGYVVVVKZTFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N5O2/c1-4-27(12-5-6-13-31(2)26(27)33)21-8-7-9-22(15-21)34-24-14-19(10-11-20(24)16-28)25(29)23-17-30-18-32(23)3/h7-11,14-15,17-18,25H,4-6,12-13,29H2,1-3H3.
What are the key properties of 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile?
4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile has a molecular weight of 457.58 g/mol, XLogP of 4.42, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino-(3-methylimidazol-4-yl)methyl]-2-[3-(3-ethyl-1-methyl-2-oxoazepan-3-yl)phenoxy]benzonitrile is sourced from PubChem (CID 11730182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).