3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile

C15H20N4O2 — CID 107207970

IUPAC3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCOc1cc(N)ccc1C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C15H20N4O2/c1-21-14-11-12(17)3-4-13(14)15(20)19-9-7-18(8-10-19)6-2-5-16/h3-4,11H,2,6-10,17H2,1H3
InChIKeyMOQQDAVFEBBPTN-UHFFFAOYSA-N
MW288.35 g/mol
LogP0.95
Rot. Bonds4

About 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile

3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile (PubChem CID 107207970) has the molecular formula C15H20N4O2 and a molecular weight of 288.35 g/mol. Its IUPAC name is 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile.

Molecular Properties

Compound Name3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile
PubChem CID107207970
Molecular FormulaC15H20N4O2
Molecular Weight288.35 g/mol
Exact Mass288.16
IUPAC Name3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile
SMILESCOc1cc(N)ccc1C(=O)N1CCN(CCC#N)CC1
InChIInChI=1S/C15H20N4O2/c1-21-14-11-12(17)3-4-13(14)15(20)19-9-7-18(8-10-19)6-2-5-16/h3-4,11H,2,6-10,17H2,1H3
InChIKeyMOQQDAVFEBBPTN-UHFFFAOYSA-N
XLogP0.95
TPSA82.59 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

3-[4-(4-amino-2-fluorobenzoyl)piperazin-1-yl]propanenitrile
CID 107794773
3-[4-[(E)-3-(3,4-dimethoxyphenyl)prop-2-enoyl]piperazin-1-yl]propanenitrile
CID 54788106
(4-amino-2-methoxyphenyl)-(3,3-difluoroazetidin-1-yl)methanone
CID 172647128
(2,4-diaminophenyl)-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]methanone
CID 62887479
methyl 3-[4-(2-cyanoethyl)piperazine-1-carbonyl]benzoate
CID 54788465
3-[4-(5-bromo-2-butoxybenzoyl)piperazin-1-yl]propanenitrile
CID 54788125
3-[4-(3-amino-4-chlorobenzoyl)piperazin-1-yl]propanenitrile
CID 115347996
3-[4-(3-methylbenzoyl)piperazin-1-yl]propanenitrile
CID 28705387
[4-(2-aminobenzoyl)piperazin-1-yl]-(2,4-dimethoxyphenyl)methanone
CID 119944903
1-[4-(2,4-diaminobenzoyl)piperazin-1-yl]-2-methoxyethanone
CID 61110043
(5-amino-2-chlorophenyl)-(4-propylpiperazin-1-yl)methanone
CID 16789612
2-[4-(4-bromo-2-methoxybenzoyl)piperazin-1-yl]acetic acid
CID 115368600

Frequently Asked Questions

What is the IUPAC name of 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile?
The IUPAC name of 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile (CID 107207970) is 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile.
What is the SMILES notation for 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile?
The canonical SMILES for 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile is COc1cc(N)ccc1C(=O)N1CCN(CCC#N)CC1.
What is the InChIKey of 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile?
The InChIKey is MOQQDAVFEBBPTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20N4O2/c1-21-14-11-12(17)3-4-13(14)15(20)19-9-7-18(8-10-19)6-2-5-16/h3-4,11H,2,6-10,17H2,1H3.
What are the key properties of 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile?
3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile has a molecular weight of 288.35 g/mol, XLogP of 0.95, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(4-amino-2-methoxybenzoyl)piperazin-1-yl]propanenitrile is sourced from PubChem (CID 107207970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).