2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile

C25H28N4O3 — CID 60580612

IUPAC2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESCN1CCN(C(=O)C2CCCN2C(=O)c2cccc(OCc3ccccc3C#N)c2)CC1
InChIInChI=1S/C25H28N4O3/c1-27-12-14-28(15-13-27)25(31)23-10-5-11-29(23)24(30)19-8-4-9-22(16-19)32-18-21-7-3-2-6-20(21)17-26/h2-4,6-9,16,23H,5,10-15,18H2,1H3
InChIKeyVUHBWDCQOBSNKY-UHFFFAOYSA-N
MW432.52 g/mol
LogP2.52
Rot. Bonds5

About 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile

2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile (PubChem CID 60580612) has the molecular formula C25H28N4O3 and a molecular weight of 432.52 g/mol. Its IUPAC name is 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile.

Molecular Properties

Compound Name2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
PubChem CID60580612
Molecular FormulaC25H28N4O3
Molecular Weight432.52 g/mol
Exact Mass432.22
IUPAC Name2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
SMILESCN1CCN(C(=O)C2CCCN2C(=O)c2cccc(OCc3ccccc3C#N)c2)CC1
InChIInChI=1S/C25H28N4O3/c1-27-12-14-28(15-13-27)25(31)23-10-5-11-29(23)24(30)19-8-4-9-22(16-19)32-18-21-7-3-2-6-20(21)17-26/h2-4,6-9,16,23H,5,10-15,18H2,1H3
InChIKeyVUHBWDCQOBSNKY-UHFFFAOYSA-N
XLogP2.52
TPSA76.88 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.52
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2-[[3-(3-hydroxypiperidine-1-carbonyl)phenoxy]methyl]benzonitrile
CID 110903789
2-[[3-[(3R)-3-hydroxypyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 111561741
2-[[3-[2-(6-methyl-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile
CID 60604668
[1-[3-(methoxymethyl)benzoyl]piperidin-2-yl]-pyrrolidin-1-ylmethanone
CID 51098117
2-[4-[3-(4-methylpiperazin-1-yl)benzoyl]piperazine-1-carbonyl]pyrrolidine-1-carboxylic acid
CID 175527986
2-(2-chlorophenyl)-1-[(2S)-2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]ethanone
CID 94161042
2-[2-(4-methylpiperazine-1-carbonyl)pyrrolidin-1-yl]pyridine-3-carbonitrile
CID 56789597
2-[[3-[2-(5-methyl-1,3,4-oxadiazol-2-yl)morpholine-4-carbonyl]phenoxy]methyl]benzonitrile
CID 167876988
1-(3-propoxybenzoyl)piperidine-2-carboxylic acid
CID 62406215
(2S)-1-[3-(oxolan-2-ylmethoxy)benzoyl]pyrrolidine-2-carboxylic acid
CID 119365942
methyl (2S)-1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 22212303
methyl 1-(3-methoxybenzoyl)pyrrolidine-2-carboxylate
CID 531501

Frequently Asked Questions

What is the IUPAC name of 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The IUPAC name of 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile (CID 60580612) is 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile.
What is the SMILES notation for 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The canonical SMILES for 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile is CN1CCN(C(=O)C2CCCN2C(=O)c2cccc(OCc3ccccc3C#N)c2)CC1.
What is the InChIKey of 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
The InChIKey is VUHBWDCQOBSNKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28N4O3/c1-27-12-14-28(15-13-27)25(31)23-10-5-11-29(23)24(30)19-8-4-9-22(16-19)32-18-21-7-3-2-6-20(21)17-26/h2-4,6-9,16,23H,5,10-15,18H2,1H3.
What are the key properties of 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile?
2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile has a molecular weight of 432.52 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[2-(4-methylpiperazine-1-carbonyl)pyrrolidine-1-carbonyl]phenoxy]methyl]benzonitrile is sourced from PubChem (CID 60580612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).