2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile

C19H19N3O — CID 99994815

IUPAC2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile
SMILESCN1CCN(C(=O)c2ccccc2C#N)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H19N3O/c1-21-11-12-22(14-18(21)15-7-3-2-4-8-15)19(23)17-10-6-5-9-16(17)13-20/h2-10,18H,11-12,14H2,1H3/t18-/m1/s1
InChIKeyWINZVTFKUBYMNW-GOSISDBHSA-N
MW305.38 g/mol
LogP2.69
Rot. Bonds2

About 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile

2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile (PubChem CID 99994815) has the molecular formula C19H19N3O and a molecular weight of 305.38 g/mol. Its IUPAC name is 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile
PubChem CID99994815
Molecular FormulaC19H19N3O
Molecular Weight305.38 g/mol
Exact Mass305.15
IUPAC Name2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile
SMILESCN1CCN(C(=O)c2ccccc2C#N)C[C@@H]1c1ccccc1
InChIInChI=1S/C19H19N3O/c1-21-11-12-22(14-18(21)15-7-3-2-4-8-15)19(23)17-10-6-5-9-16(17)13-20/h2-10,18H,11-12,14H2,1H3/t18-/m1/s1
InChIKeyWINZVTFKUBYMNW-GOSISDBHSA-N
XLogP2.69
TPSA47.34 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.38
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chlorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110602874
(2-fluorophenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418472
(2-methoxyphenyl)-(4-methyl-3-phenylpiperazin-1-yl)methanone
CID 110418480
(4-methyl-3-phenylpiperazin-1-yl)-pyridazin-4-ylmethanone
CID 86285379
(1,3-dimethylpyrazol-4-yl)-[(3R)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 125001754
[(3S)-4-methyl-3-phenylpiperazin-1-yl]-(6-methyl-3-pyridinyl)methanone
CID 124989714
3-(4-methyl-3-phenylpiperazine-1-carbonyl)-6-propan-2-yl-1H-pyridin-2-one
CID 56880850
(4-methyl-3-phenylpiperazin-1-yl)-(4-pyrrol-1-ylphenyl)methanone
CID 110416835
methyl 4-methyl-3-phenylpiperazine-1-carboxylate
CID 110602881
(4-methyl-3-phenylpiperazin-1-yl)-(3-methyl-2-pyridinyl)methanone
CID 110098379
[2-amino-4-(trifluoromethyl)pyrimidin-5-yl]-[(3S)-4-methyl-3-phenylpiperazin-1-yl]methanone
CID 99932198
1-(4-methyl-3-phenylpiperazin-1-yl)-2-pyrrolidin-1-ylethanone
CID 77095873

Frequently Asked Questions

What is the IUPAC name of 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile (CID 99994815) is 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile is CN1CCN(C(=O)c2ccccc2C#N)C[C@@H]1c1ccccc1.
What is the InChIKey of 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile?
The InChIKey is WINZVTFKUBYMNW-GOSISDBHSA-N. The full InChI is InChI=1S/C19H19N3O/c1-21-11-12-22(14-18(21)15-7-3-2-4-8-15)19(23)17-10-6-5-9-16(17)13-20/h2-10,18H,11-12,14H2,1H3/t18-/m1/s1.
What are the key properties of 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile?
2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile has a molecular weight of 305.38 g/mol, XLogP of 2.69, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3S)-4-methyl-3-phenylpiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 99994815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).