3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile

C18H21N5O — CID 129475849

IUPAC3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(C#N)ccc1C(=O)N1CCN(C)[C@@H](c2nccn2C)C1
InChIInChI=1S/C18H21N5O/c1-13-10-14(11-19)4-5-15(13)18(24)23-9-8-21(2)16(12-23)17-20-6-7-22(17)3/h4-7,10,16H,8-9,12H2,1-3H3/t16-/m1/s1
InChIKeyQUMOMPOSKXXUFW-MRXNPFEDSA-N
MW323.40 g/mol
LogP1.73
Rot. Bonds2

About 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile

3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile (PubChem CID 129475849) has the molecular formula C18H21N5O and a molecular weight of 323.40 g/mol. Its IUPAC name is 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
PubChem CID129475849
Molecular FormulaC18H21N5O
Molecular Weight323.40 g/mol
Exact Mass323.17
IUPAC Name3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile
SMILESCc1cc(C#N)ccc1C(=O)N1CCN(C)[C@@H](c2nccn2C)C1
InChIInChI=1S/C18H21N5O/c1-13-10-14(11-19)4-5-15(13)18(24)23-9-8-21(2)16(12-23)17-20-6-7-22(17)3/h4-7,10,16H,8-9,12H2,1-3H3/t16-/m1/s1
InChIKeyQUMOMPOSKXXUFW-MRXNPFEDSA-N
XLogP1.73
TPSA65.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.40
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

4-[(3S)-3-(1H-imidazol-2-yl)-4-methylpiperazine-1-carbonyl]-3-methylbenzonitrile
CID 129331848
(2,4-dimethylpyrimidin-5-yl)-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129479039
(2,5-dimethylfuran-3-yl)-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129478549
2,3-dihydro-1H-inden-4-yl-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 128992767
(2,6-dimethylpyrimidin-4-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129001283
[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(5-methyl-1,2-oxazol-3-yl)methanone
CID 128992746
[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]-(1H-pyrrol-3-yl)methanone
CID 129478430
(3-ethyl-1-methylpyrazol-4-yl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 128997376
(3-ethyl-1-methylpyrazol-4-yl)-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129341721
1H-indol-5-yl-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129478992
(3-bromo-4-methoxyphenyl)-[4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 166229327
(5-hydroxy-3-pyridinyl)-[(3S)-4-methyl-3-(1-methylimidazol-2-yl)piperazin-1-yl]methanone
CID 129474214

Frequently Asked Questions

What is the IUPAC name of 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The IUPAC name of 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile (CID 129475849) is 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile is Cc1cc(C#N)ccc1C(=O)N1CCN(C)[C@@H](c2nccn2C)C1.
What is the InChIKey of 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
The InChIKey is QUMOMPOSKXXUFW-MRXNPFEDSA-N. The full InChI is InChI=1S/C18H21N5O/c1-13-10-14(11-19)4-5-15(13)18(24)23-9-8-21(2)16(12-23)17-20-6-7-22(17)3/h4-7,10,16H,8-9,12H2,1-3H3/t16-/m1/s1.
What are the key properties of 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile?
3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile has a molecular weight of 323.40 g/mol, XLogP of 1.73, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-[(3R)-4-methyl-3-(1-methylimidazol-2-yl)piperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 129475849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).