1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione

C22H27N3O2 — CID 120732195

IUPAC1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCCc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-4-17-6-8-18(9-7-17)21(26)10-11-22(27)25-14-13-24-16-20(25)19-5-3-12-23-15-19/h3,5-9,12,15,20,24H,2,4,10-11,13-14,16H2,1H3
InChIKeyHOCYOTHRBLDGKL-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.17
Rot. Bonds7

About 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione

1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione (PubChem CID 120732195) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione.

Molecular Properties

Compound Name1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione
PubChem CID120732195
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione
SMILESCCCc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1
InChIInChI=1S/C22H27N3O2/c1-2-4-17-6-8-18(9-7-17)21(26)10-11-22(27)25-14-13-24-16-20(25)19-5-3-12-23-15-19/h3,5-9,12,15,20,24H,2,4,10-11,13-14,16H2,1H3
InChIKeyHOCYOTHRBLDGKL-UHFFFAOYSA-N
XLogP3.17
TPSA62.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(4-propylphenyl)-(2-pyridin-3-ylpiperazin-1-yl)methanone
CID 120729165
1-[4-(2-methylpropyl)phenyl]-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 120731023
1-(4-propoxyphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione;hydrochloride
CID 120732200
2-(4-butylphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone;hydrochloride
CID 120730121
3-(4-bromophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120730560
3-(4-chlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732059
4-oxo-N,N-dipropyl-4-(2-pyridin-3-ylpiperazin-1-yl)butanamide;hydrochloride
CID 120730453
4-methyl-1-(2-pyridin-3-ylpiperazin-1-yl)pentan-1-one
CID 120729213
2-(4-methoxyphenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)ethanone
CID 120731250
N-methyl-4-[3-oxo-3-(2-pyridin-3-ylpiperazin-1-yl)propyl]benzenesulfonamide;hydrochloride
CID 120729176
3-naphthalen-2-yl-1-(2-pyridin-3-ylpiperazin-1-yl)propan-1-one
CID 120732001
4-(3,4-dichlorophenyl)-1-(2-pyridin-3-ylpiperazin-1-yl)butan-1-one
CID 120730016

Frequently Asked Questions

What is the IUPAC name of 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione?
The IUPAC name of 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione (CID 120732195) is 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione.
What is the SMILES notation for 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione?
The canonical SMILES for 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione is CCCc1ccc(C(=O)CCC(=O)N2CCNCC2c2cccnc2)cc1.
What is the InChIKey of 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione?
The InChIKey is HOCYOTHRBLDGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-2-4-17-6-8-18(9-7-17)21(26)10-11-22(27)25-14-13-24-16-20(25)19-5-3-12-23-15-19/h3,5-9,12,15,20,24H,2,4,10-11,13-14,16H2,1H3.
What are the key properties of 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione?
1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione has a molecular weight of 365.48 g/mol, XLogP of 3.17, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-propylphenyl)-4-(2-pyridin-3-ylpiperazin-1-yl)butane-1,4-dione is sourced from PubChem (CID 120732195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).