2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile

C35H40N4O2 — CID 162042261

IUPAC2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
SMILESCCC(=O)c1ccccc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIInChI=1S/C35H40N4O2/c1-4-34(40)30-10-6-8-12-33(30)38-17-19-39(20-18-38)35(41)31-23-29(25(2)21-26(31)3)22-27-13-15-37(16-14-27)32-11-7-5-9-28(32)24-36/h5-12,21,23,27H,4,13-20,22H2,1-3H3
InChIKeyYXKYFNYNVUGOER-UHFFFAOYSA-N
MW548.73 g/mol
LogP6.19
Rot. Bonds7

About 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile

2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile (PubChem CID 162042261) has the molecular formula C35H40N4O2 and a molecular weight of 548.73 g/mol. Its IUPAC name is 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile.

Molecular Properties

Compound Name2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
PubChem CID162042261
Molecular FormulaC35H40N4O2
Molecular Weight548.73 g/mol
Exact Mass548.32
IUPAC Name2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile
SMILESCCC(=O)c1ccccc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1
InChIInChI=1S/C35H40N4O2/c1-4-34(40)30-10-6-8-12-33(30)38-17-19-39(20-18-38)35(41)31-23-29(25(2)21-26(31)3)22-27-13-15-37(16-14-27)32-11-7-5-9-28(32)24-36/h5-12,21,23,27H,4,13-20,22H2,1-3H3
InChIKeyYXKYFNYNVUGOER-UHFFFAOYSA-N
XLogP6.19
TPSA67.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.73
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile with MolForge

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Related Compounds

2-[4-[[5-[(3S)-3-(hydroxymethyl)-4-(2-methylphenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 147321004
2-[4-[[5-[(3R)-4-(2-cyanophenyl)-3-(hydroxymethyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperidin-1-yl]benzonitrile
CID 158288651
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]pyridine-3-sulfonamide
CID 162015336
2-[(3S)-4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-2,4-dimethylbenzoyl]-3-methylpiperazin-1-yl]-4,5-difluorobenzonitrile
CID 159049698
2-[4-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 134499278
2-[1-[[5-[4-(2-cyanophenyl)piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]-4-hydroxypiperidin-4-yl]benzonitrile
CID 134499674
2-[4-[3-[[1-(2-cyanophenyl)piperidin-4-yl]methyl]-4-methylbenzoyl]piperazin-1-yl]benzenesulfonamide;methane
CID 158735984
2-[4-(2-methylbenzoyl)piperazin-1-yl]benzonitrile
CID 113080800
2-[4-(5-formyl-2,4-dimethylbenzoyl)piperazin-1-yl]benzonitrile
CID 134498820
2-[4-[5-[[1-(2-cyanophenyl)piperidin-4-yl]amino]-2,4-dimethylbenzoyl]piperazin-1-yl]-N-methylbenzamide
CID 139491898
2-[4-[[5-[4-[2-(imino-methyl-methylidene-λ6-sulfanyl)phenyl]piperazine-1-carbonyl]-2,4-dimethylphenyl]methyl]piperazin-1-yl]benzonitrile
CID 142349122
2-[[(3S)-1-[5-[[4-(2-cyanophenyl)piperazin-1-yl]methyl]-2,4-dimethylbenzoyl]pyrrolidin-3-yl]amino]benzonitrile
CID 134513705

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile?
The IUPAC name of 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile (CID 162042261) is 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile.
What is the SMILES notation for 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile?
The canonical SMILES for 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile is CCC(=O)c1ccccc1N1CCN(C(=O)c2cc(CC3CCN(c4ccccc4C#N)CC3)c(C)cc2C)CC1.
What is the InChIKey of 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile?
The InChIKey is YXKYFNYNVUGOER-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H40N4O2/c1-4-34(40)30-10-6-8-12-33(30)38-17-19-39(20-18-38)35(41)31-23-29(25(2)21-26(31)3)22-27-13-15-37(16-14-27)32-11-7-5-9-28(32)24-36/h5-12,21,23,27H,4,13-20,22H2,1-3H3.
What are the key properties of 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile?
2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile has a molecular weight of 548.73 g/mol, XLogP of 6.19, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[2,4-dimethyl-5-[4-(2-propanoylphenyl)piperazine-1-carbonyl]phenyl]methyl]piperidin-1-yl]benzonitrile is sourced from PubChem (CID 162042261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).