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

C29H35N5O2 — CID 59882945

IUPAC2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(C)(NC)c4cncn4C)ccc3C#N)c2)CCCN(C)CC1=O
InChIInChI=1S/C29H35N5O2/c1-6-29(13-8-14-33(4)19-27(29)35)23-9-7-10-24(15-23)36-25-16-22(12-11-21(25)17-30)28(2,31-3)26-18-32-20-34(26)5/h7,9-12,15-16,18,20,31H,6,8,13-14,19H2,1-5H3
InChIKeyWFQFIYAJDSJBBJ-UHFFFAOYSA-N
MW485.63 g/mol
LogP4.51
Rot. Bonds7

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

2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile (PubChem CID 59882945) has the molecular formula C29H35N5O2 and a molecular weight of 485.63 g/mol. Its IUPAC name is 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile.

Molecular Properties

Compound Name2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile
PubChem CID59882945
Molecular FormulaC29H35N5O2
Molecular Weight485.63 g/mol
Exact Mass485.28
IUPAC Name2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile
SMILESCCC1(c2cccc(Oc3cc(C(C)(NC)c4cncn4C)ccc3C#N)c2)CCCN(C)CC1=O
InChIInChI=1S/C29H35N5O2/c1-6-29(13-8-14-33(4)19-27(29)35)23-9-7-10-24(15-23)36-25-16-22(12-11-21(25)17-30)28(2,31-3)26-18-32-20-34(26)5/h7,9-12,15-16,18,20,31H,6,8,13-14,19H2,1-5H3
InChIKeyWFQFIYAJDSJBBJ-UHFFFAOYSA-N
XLogP4.51
TPSA83.18 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.63
LogP ≤ 54.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile?
The IUPAC name of 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile (CID 59882945) is 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile.
What is the SMILES notation for 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile?
The canonical SMILES for 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile is CCC1(c2cccc(Oc3cc(C(C)(NC)c4cncn4C)ccc3C#N)c2)CCCN(C)CC1=O.
What is the InChIKey of 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile?
The InChIKey is WFQFIYAJDSJBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H35N5O2/c1-6-29(13-8-14-33(4)19-27(29)35)23-9-7-10-24(15-23)36-25-16-22(12-11-21(25)17-30)28(2,31-3)26-18-32-20-34(26)5/h7,9-12,15-16,18,20,31H,6,8,13-14,19H2,1-5H3.
What are the key properties of 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile?
2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile has a molecular weight of 485.63 g/mol, XLogP of 4.51, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-ethyl-1-methyl-3-oxoazepan-4-yl)phenoxy]-4-[1-(methylamino)-1-(3-methylimidazol-4-yl)ethyl]benzonitrile is sourced from PubChem (CID 59882945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).