1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one

C22H37N3O2 — CID 110308540

IUPAC1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(C)CC(=O)N2CC(C)N(CCCN(C)C)C(C)C2)cc1
InChIInChI=1S/C22H37N3O2/c1-17(20-8-10-21(27-6)11-9-20)14-22(26)24-15-18(2)25(19(3)16-24)13-7-12-23(4)5/h8-11,17-19H,7,12-16H2,1-6H3
InChIKeyXWVJICBRWNOIQQ-UHFFFAOYSA-N
MW375.56 g/mol
LogP3.06
Rot. Bonds8

About 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one

1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one (PubChem CID 110308540) has the molecular formula C22H37N3O2 and a molecular weight of 375.56 g/mol. Its IUPAC name is 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one.

Molecular Properties

Compound Name1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
PubChem CID110308540
Molecular FormulaC22H37N3O2
Molecular Weight375.56 g/mol
Exact Mass375.29
IUPAC Name1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
SMILESCOc1ccc(C(C)CC(=O)N2CC(C)N(CCCN(C)C)C(C)C2)cc1
InChIInChI=1S/C22H37N3O2/c1-17(20-8-10-21(27-6)11-9-20)14-22(26)24-15-18(2)25(19(3)16-24)13-7-12-23(4)5/h8-11,17-19H,7,12-16H2,1-6H3
InChIKeyXWVJICBRWNOIQQ-UHFFFAOYSA-N
XLogP3.06
TPSA36.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.56
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 110308401
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-(4-methoxyphenyl)-3-methylbutan-1-one
CID 110313604
(3S)-1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 97033127
1-[(3S)-3-hydroxypyrrolidin-1-yl]-3-(4-methoxyphenyl)butan-1-one
CID 71922615
3-(4-methoxyphenyl)-1-(3-methylpiperazin-1-yl)butan-1-one
CID 119579126
1-(3-aminopiperidin-1-yl)-3-(4-methoxyphenyl)butan-1-one
CID 119380064
3-(4-methoxyphenyl)-1-[4-(3-methoxypropyl)-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110602191
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-3-(4-fluorophenyl)hexan-1-one
CID 110354469
(3R)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686007
(3S)-1-[(3R)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686852
(3S)-1-[(3S)-3-(4-methoxyphenyl)butanoyl]-3-methylpyrrolidine-3-carboxylic acid
CID 124686012
3-[4-(2,5-dimethoxyphenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290553

Frequently Asked Questions

What is the IUPAC name of 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one?
The IUPAC name of 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one (CID 110308540) is 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one.
What is the SMILES notation for 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one?
The canonical SMILES for 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one is COc1ccc(C(C)CC(=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]-3-(4-methoxyphenyl)butan-1-one?
The InChIKey is XWVJICBRWNOIQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H37N3O2/c1-17(20-8-10-21(27-6)11-9-20)14-22(26)24-15-18(2)25(19(3)16-24)13-7-12-23(4)5/h8-11,17-19H,7,12-16H2,1-6H3.
What are the key properties of 1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one?
1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-3-(4-methoxyphenyl)butan-1-one has a molecular weight of 375.56 g/mol, XLogP of 3.06, 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]-3-(4-methoxyphenyl)butan-1-one is sourced from PubChem (CID 110308540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).