1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

C21H32ClN3O2 — CID 110629280

IUPAC1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
SMILESCC1CN(C(=O)CCC(=O)c2ccccc2Cl)CC(C)N1CCCN(C)C
InChIInChI=1S/C21H32ClN3O2/c1-16-14-24(15-17(2)25(16)13-7-12-23(3)4)21(27)11-10-20(26)18-8-5-6-9-19(18)22/h5-6,8-9,16-17H,7,10-15H2,1-4H3
InChIKeyNPCWXAIVUBQCCU-UHFFFAOYSA-N
MW393.96 g/mol
LogP3.18
Rot. Bonds8

About 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione

1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione (PubChem CID 110629280) has the molecular formula C21H32ClN3O2 and a molecular weight of 393.96 g/mol. Its IUPAC name is 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione.

Molecular Properties

Compound Name1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
PubChem CID110629280
Molecular FormulaC21H32ClN3O2
Molecular Weight393.96 g/mol
Exact Mass393.22
IUPAC Name1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione
SMILESCC1CN(C(=O)CCC(=O)c2ccccc2Cl)CC(C)N1CCCN(C)C
InChIInChI=1S/C21H32ClN3O2/c1-16-14-24(15-17(2)25(16)13-7-12-23(3)4)21(27)11-10-20(26)18-8-5-6-9-19(18)22/h5-6,8-9,16-17H,7,10-15H2,1-4H3
InChIKeyNPCWXAIVUBQCCU-UHFFFAOYSA-N
XLogP3.18
TPSA43.86 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.96
LogP ≤ 53.18
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-4-(4-methylphenyl)butane-1,4-dione
CID 110308523
3-[4-(2-chlorophenyl)sulfonyl-2,6-dimethylpiperazin-1-yl]-N,N-dimethylpropan-1-amine
CID 110290579
3-(3-chlorophenyl)-1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]propan-1-one
CID 110629171
1-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]pentan-1-one
CID 110290316
[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]-(3-phenylphenyl)methanone
CID 110290516
(2-chlorophenyl)-[4-(2-methoxyethyl)-3,5-dimethylpiperazin-1-yl]methanone
CID 110290214
1-[4-(2-chlorophenyl)-4-oxobutanoyl]piperidine-4-carbonitrile
CID 110634386
2-[2-[4-[2-(dimethylamino)ethyl]-3,5-dimethylpiperazin-1-yl]-2-oxoethyl]isoindole-1,3-dione
CID 110290357
4-[3-(dimethylamino)propyl]-N,N-diethyl-3,5-dimethylpiperazine-1-carboxamide
CID 110290524
N-cyclopropyl-4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazine-1-carboxamide
CID 110308563
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

Frequently Asked Questions

What is the IUPAC name of 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
The IUPAC name of 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione (CID 110629280) is 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione.
What is the SMILES notation for 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
The canonical SMILES for 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is CC1CN(C(=O)CCC(=O)c2ccccc2Cl)CC(C)N1CCCN(C)C.
What is the InChIKey of 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
The InChIKey is NPCWXAIVUBQCCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32ClN3O2/c1-16-14-24(15-17(2)25(16)13-7-12-23(3)4)21(27)11-10-20(26)18-8-5-6-9-19(18)22/h5-6,8-9,16-17H,7,10-15H2,1-4H3.
What are the key properties of 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione?
1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione has a molecular weight of 393.96 g/mol, XLogP of 3.18, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chlorophenyl)-4-[4-[3-(dimethylamino)propyl]-3,5-dimethylpiperazin-1-yl]butane-1,4-dione is sourced from PubChem (CID 110629280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).