[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride

C16H27Cl2N3O — CID 120571367

IUPAC[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1NCCN(C(=O)c2cccc(CN(C)C)c2)C1C.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-12-13(2)19(9-8-17-12)16(20)15-7-5-6-14(10-15)11-18(3)4;;/h5-7,10,12-13,17H,8-9,11H2,1-4H3;2*1H
InChIKeyZJFALNQAQGSVBA-UHFFFAOYSA-N
MW348.32 g/mol
LogP2.41
Rot. Bonds3

About [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride

[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride (PubChem CID 120571367) has the molecular formula C16H27Cl2N3O and a molecular weight of 348.32 g/mol. Its IUPAC name is [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride.

Molecular Properties

Compound Name[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
PubChem CID120571367
Molecular FormulaC16H27Cl2N3O
Molecular Weight348.32 g/mol
Exact Mass347.15
IUPAC Name[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride
SMILESCC1NCCN(C(=O)c2cccc(CN(C)C)c2)C1C.Cl.Cl
InChIInChI=1S/C16H25N3O.2ClH/c1-12-13(2)19(9-8-17-12)16(20)15-7-5-6-14(10-15)11-18(3)4;;/h5-7,10,12-13,17H,8-9,11H2,1-4H3;2*1H
InChIKeyZJFALNQAQGSVBA-UHFFFAOYSA-N
XLogP2.41
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

[3-(dimethylamino)phenyl]-(2,3-dimethylpiperazin-1-yl)methanone
CID 82302377
3-(2,3-dimethylpiperazine-1-carbonyl)-N-methylbenzamide;hydrochloride
CID 120569899
3-(2,3-dimethylpiperazine-1-carbonyl)-N,N-dipropylbenzamide
CID 120569496
N-[3-(2,3-dimethylpiperazine-1-carbonyl)phenyl]furan-2-carboxamide;hydrochloride
CID 120570517
(3,4-difluorophenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571214
(3-cyclopentyloxyphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120571016
(2,3-dimethylpiperazin-1-yl)-[3-(tetrazol-1-yl)phenyl]methanone;hydrochloride
CID 120572200
(2,3-dimethylpiperazin-1-yl)-(5,6,7,8-tetrahydronaphthalen-2-yl)methanone;hydrochloride
CID 120570248
(3,5-dimethylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120569818
(4-chloro-3-methylphenyl)-(2,3-dimethylpiperazin-1-yl)methanone;hydrochloride
CID 120573035
N-[3-(2,3-dimethylpiperazine-1-carbonyl)phenyl]cyclohexanecarboxamide;hydrochloride
CID 120570628
1-benzothiophen-5-yl-(2,3-dimethylpiperazin-1-yl)methanone
CID 120571458

Frequently Asked Questions

What is the IUPAC name of [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
The IUPAC name of [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride (CID 120571367) is [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride.
What is the SMILES notation for [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
The canonical SMILES for [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride is CC1NCCN(C(=O)c2cccc(CN(C)C)c2)C1C.Cl.Cl.
What is the InChIKey of [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
The InChIKey is ZJFALNQAQGSVBA-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O.2ClH/c1-12-13(2)19(9-8-17-12)16(20)15-7-5-6-14(10-15)11-18(3)4;;/h5-7,10,12-13,17H,8-9,11H2,1-4H3;2*1H.
What are the key properties of [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride?
[3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride has a molecular weight of 348.32 g/mol, XLogP of 2.41, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[(dimethylamino)methyl]phenyl]-(2,3-dimethylpiperazin-1-yl)methanone;dihydrochloride is sourced from PubChem (CID 120571367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).