4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile

C19H17N3O3 — CID 70735758

IUPAC4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)c1
InChIInChI=1S/C19H17N3O3/c1-25-17-4-2-3-16(11-17)22-10-9-21(13-18(22)23)19(24)15-7-5-14(12-20)6-8-15/h2-8,11H,9-10,13H2,1H3
InChIKeyUAMKOPJTMAFZAP-UHFFFAOYSA-N
MW335.36 g/mol
LogP2.06
Rot. Bonds3

About 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile

4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile (PubChem CID 70735758) has the molecular formula C19H17N3O3 and a molecular weight of 335.36 g/mol. Its IUPAC name is 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile.

Molecular Properties

Compound Name4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
PubChem CID70735758
Molecular FormulaC19H17N3O3
Molecular Weight335.36 g/mol
Exact Mass335.13
IUPAC Name4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile
SMILESCOc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)c1
InChIInChI=1S/C19H17N3O3/c1-25-17-4-2-3-16(11-17)22-10-9-21(13-18(22)23)19(24)15-7-5-14(12-20)6-8-15/h2-8,11H,9-10,13H2,1H3
InChIKeyUAMKOPJTMAFZAP-UHFFFAOYSA-N
XLogP2.06
TPSA73.64 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.36
LogP ≤ 52.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

4-[4-(3-methoxybenzoyl)piperazine-1-carbonyl]benzonitrile
CID 38046638
4-(6-aminopyridine-3-carbonyl)-1-(3-methoxyphenyl)piperazin-2-one
CID 70717844
2-[3-[4-(4-cyanophenyl)-3-oxopiperazine-1-carbonyl]phenoxy]acetamide
CID 70786885
1-(3-methoxyphenyl)-4-[(2R)-2-phenoxypropanoyl]piperazin-2-one
CID 96571058
1-(4-methoxybenzoyl)-4-phenyl-1,4-diazepan-5-one
CID 110873914
4-[2-(3-methoxyphenyl)acetyl]-1-phenylpiperazin-2-one
CID 110708431
4-[4-(2-ethylpyrimidine-5-carbonyl)-2-oxopiperazin-1-yl]benzonitrile
CID 70706711
2-methylpropyl 4-(3-cyanophenyl)-3-oxopiperazine-1-carboxylate
CID 67084985
1-(3-methoxyphenyl)-4-[(3R)-3-phenylbutanoyl]piperazin-2-one
CID 96577420
3-[2-oxo-4-(2-phenylbenzoyl)piperazin-1-yl]benzonitrile
CID 70754055
1-(3-methoxyphenyl)-4-(5-methyl-1-propylpyrazole-4-carbonyl)piperazin-2-one
CID 70788872
2-[4-(2-hydroxy-4-methoxybenzoyl)-2-oxopiperazin-1-yl]benzonitrile
CID 70714476

Frequently Asked Questions

What is the IUPAC name of 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile?
The IUPAC name of 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile (CID 70735758) is 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile.
What is the SMILES notation for 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile?
The canonical SMILES for 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile is COc1cccc(N2CCN(C(=O)c3ccc(C#N)cc3)CC2=O)c1.
What is the InChIKey of 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile?
The InChIKey is UAMKOPJTMAFZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N3O3/c1-25-17-4-2-3-16(11-17)22-10-9-21(13-18(22)23)19(24)15-7-5-14(12-20)6-8-15/h2-8,11H,9-10,13H2,1H3.
What are the key properties of 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile?
4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile has a molecular weight of 335.36 g/mol, XLogP of 2.06, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(3-methoxyphenyl)-3-oxopiperazine-1-carbonyl]benzonitrile is sourced from PubChem (CID 70735758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).