3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile

C26H36N2O — CID 134242929

IUPAC3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile
SMILESCCc1cc(C#N)ccc1C(C)CCN(C)CCC(CC)Oc1ccc(C)cc1
InChIInChI=1S/C26H36N2O/c1-6-23-18-22(19-27)10-13-26(23)21(4)14-16-28(5)17-15-24(7-2)29-25-11-8-20(3)9-12-25/h8-13,18,21,24H,6-7,14-17H2,1-5H3
InChIKeyVOMJRWGHGSQJHR-UHFFFAOYSA-N
MW392.59 g/mol
LogP6.10
Rot. Bonds11

About 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile

3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile (PubChem CID 134242929) has the molecular formula C26H36N2O and a molecular weight of 392.59 g/mol. Its IUPAC name is 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile.

Molecular Properties

Compound Name3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile
PubChem CID134242929
Molecular FormulaC26H36N2O
Molecular Weight392.59 g/mol
Exact Mass392.28
IUPAC Name3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile
SMILESCCc1cc(C#N)ccc1C(C)CCN(C)CCC(CC)Oc1ccc(C)cc1
InChIInChI=1S/C26H36N2O/c1-6-23-18-22(19-27)10-13-26(23)21(4)14-16-28(5)17-15-24(7-2)29-25-11-8-20(3)9-12-25/h8-13,18,21,24H,6-7,14-17H2,1-5H3
InChIKeyVOMJRWGHGSQJHR-UHFFFAOYSA-N
XLogP6.10
TPSA36.26 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500392.59
LogP ≤ 56.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

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N-(4-cyanophenyl)-2-(4-methylphenoxy)butanamide
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CID 7978180
2-[(5-cyano-2-pyridinyl)-methylamino]-N-[(2R)-1-(4-methylphenoxy)propan-2-yl]acetamide
CID 95161150
4-[(3-methyl-4-propan-2-ylphenoxy)methyl]benzonitrile
CID 22688342
4-[4-[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl]oxyphenyl]benzonitrile
CID 7670579
4-(4-cyanophenoxy)pentanehydrazide
CID 63574803

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile?
The IUPAC name of 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile (CID 134242929) is 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile.
What is the SMILES notation for 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile?
The canonical SMILES for 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile is CCc1cc(C#N)ccc1C(C)CCN(C)CCC(CC)Oc1ccc(C)cc1.
What is the InChIKey of 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile?
The InChIKey is VOMJRWGHGSQJHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H36N2O/c1-6-23-18-22(19-27)10-13-26(23)21(4)14-16-28(5)17-15-24(7-2)29-25-11-8-20(3)9-12-25/h8-13,18,21,24H,6-7,14-17H2,1-5H3.
What are the key properties of 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile?
3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile has a molecular weight of 392.59 g/mol, XLogP of 6.10, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-4-[4-[methyl-[3-(4-methylphenoxy)pentyl]amino]butan-2-yl]benzonitrile is sourced from PubChem (CID 134242929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).