1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

C22H35N3O2 — CID 110308523

IUPAC1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CC(C)N(CCCN(C)C)C(C)C2)cc1
InChIInChI=1S/C22H35N3O2/c1-17-7-9-20(10-8-17)21(26)11-12-22(27)24-15-18(2)25(19(3)16-24)14-6-13-23(4)5/h7-10,18-19H,6,11-16H2,1-5H3
InChIKeyOPMPRUGKMUNTTO-UHFFFAOYSA-N
MW373.54 g/mol
LogP2.83
Rot. Bonds8

About 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione

1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (PubChem CID 110308523) has the molecular formula C22H35N3O2 and a molecular weight of 373.54 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
PubChem CID110308523
Molecular FormulaC22H35N3O2
Molecular Weight373.54 g/mol
Exact Mass373.27
IUPAC Name1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
SMILESCc1ccc(C(=O)CCC(=O)N2CC(C)N(CCCN(C)C)C(C)C2)cc1
InChIInChI=1S/C22H35N3O2/c1-17-7-9-20(10-8-17)21(26)11-12-22(27)24-15-18(2)25(19(3)16-24)14-6-13-23(4)5/h7-10,18-19H,6,11-16H2,1-5H3
InChIKeyOPMPRUGKMUNTTO-UHFFFAOYSA-N
XLogP2.83
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.54
LogP ≤ 52.83
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
CID 110629280
1-(4-fluorophenyl)-4-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
CID 110616550
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methylphenyl)sulfonylpropan-1-one
CID 110308452
1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-4-(4-methoxyphenyl)butane-1,4-dione
CID 110629105
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]pentan-1-one
CID 110290316
5-methyl-1-[4-(4-methylphenyl)-4-oxobutanoyl]piperidine-3-carboxylic acid
CID 122119448
1-(azepan-1-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 2097562
1-(2-methylmorpholin-4-yl)-4-(4-methylphenyl)butane-1,4-dione
CID 110309987
[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-(3-phenylphenyl)methanone
CID 110290516
4-[3-(dimethylamino)propyl]-N,N-diethyl-3,5-dimethylpiperazine-1-carboxamide
CID 110290524
4-(dimethylamino)-1-[4-[4-(dimethylamino)butanoyl]phenyl]butan-1-one
CID 15284079
1-(4-methylphenyl)-4-[4-(3-methylpiperidine-1-carbonyl)piperidin-1-yl]butane-1,4-dione
CID 55662229

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The IUPAC name of 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione (CID 110308523) is 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The canonical SMILES for 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is Cc1ccc(C(=O)CCC(=O)N2CC(C)N(CCCN(C)C)C(C)C2)cc1.
What is the InChIKey of 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
The InChIKey is OPMPRUGKMUNTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H35N3O2/c1-17-7-9-20(10-8-17)21(26)11-12-22(27)24-15-18(2)25(19(3)16-24)14-6-13-23(4)5/h7-10,18-19H,6,11-16H2,1-5H3.
What are the key properties of 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione?
1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione has a molecular weight of 373.54 g/mol, XLogP of 2.83, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione is sourced from PubChem (CID 110308523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).