4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile

C27H35N3O2 — CID 18914203

IUPAC4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESCC(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C27H35N3O2/c1-20(2)15-25-16-24(27(31)30-13-11-29(12-14-30)18-21(3)4)9-10-26(25)32-19-23-7-5-22(17-28)6-8-23/h5-10,16,20-21H,11-15,18-19H2,1-4H3
InChIKeyRVZYVRRSDFPNQY-UHFFFAOYSA-N
MW433.60 g/mol
LogP4.75
Rot. Bonds8

About 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile

4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile (PubChem CID 18914203) has the molecular formula C27H35N3O2 and a molecular weight of 433.60 g/mol. Its IUPAC name is 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile
PubChem CID18914203
Molecular FormulaC27H35N3O2
Molecular Weight433.60 g/mol
Exact Mass433.27
IUPAC Name4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESCC(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(C#N)cc1
InChIInChI=1S/C27H35N3O2/c1-20(2)15-25-16-24(27(31)30-13-11-29(12-14-30)18-21(3)4)9-10-26(25)32-19-23-7-5-22(17-28)6-8-23/h5-10,16,20-21H,11-15,18-19H2,1-4H3
InChIKeyRVZYVRRSDFPNQY-UHFFFAOYSA-N
XLogP4.75
TPSA56.57 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500433.60
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile with MolForge

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Related Compounds

4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)benzoic acid;[4-[(4-fluorophenyl)methoxy]-3-(2-methylpropyl)phenyl]-[4-(2-hydroxyethyl)piperazin-1-yl]methanone
CID 18914233
(3-bromo-4-methoxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 60682587
(4-hydroxyphenyl)-[4-(2-methylpropyl)piperazin-1-yl]methanone
CID 4740722
1-[4-[[4-methyl-2-(2-methylpropyl)phenoxy]methyl]phenyl]propan-1-one
CID 159594220
[4-(aminomethyl)phenyl]-[4-(2-methylpropyl)piperazin-1-yl]methanone;dihydrochloride
CID 119831579
4-[[(1R)-2-[4-(3,4-dichlorobenzoyl)piperazin-1-yl]-1-(3-methoxyphenyl)ethoxy]methyl]benzonitrile
CID 92772172
4-[4-(3,4-dimethoxybenzoyl)piperazin-1-yl]benzonitrile
CID 113081043
2-[4-[4-[(4-cyanophenyl)methyl]piperazine-1-carbonyl]phenoxy]acetamide
CID 24503636
4-[[4-(4-chlorobenzoyl)piperazin-1-yl]methyl]benzonitrile
CID 15284673
4-[(4-acetyl-2-methylphenoxy)methyl]benzonitrile
CID 115610418
4-(4-propan-2-ylpiperazine-1-carbonyl)benzonitrile
CID 21025530
4-[(2-fluoro-4-propanoylphenoxy)methyl]benzonitrile
CID 155087147

Frequently Asked Questions

What is the IUPAC name of 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile (CID 18914203) is 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile is CC(C)Cc1cc(C(=O)N2CCN(CC(C)C)CC2)ccc1OCc1ccc(C#N)cc1.
What is the InChIKey of 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile?
The InChIKey is RVZYVRRSDFPNQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H35N3O2/c1-20(2)15-25-16-24(27(31)30-13-11-29(12-14-30)18-21(3)4)9-10-26(25)32-19-23-7-5-22(17-28)6-8-23/h5-10,16,20-21H,11-15,18-19H2,1-4H3.
What are the key properties of 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile?
4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile has a molecular weight of 433.60 g/mol, XLogP of 4.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(2-methylpropyl)-4-[4-(2-methylpropyl)piperazine-1-carbonyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 18914203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).