1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

C18H29N3O — CID 109011710

IUPAC1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNC(C)C)CC2)c1C
InChIInChI=1S/C18H29N3O/c1-14(2)19-9-8-18(22)21-12-10-20(11-13-21)17-7-5-6-15(3)16(17)4/h5-7,14,19H,8-13H2,1-4H3
InChIKeySBZQOKRWFUZEKQ-UHFFFAOYSA-N
MW303.45 g/mol
LogP2.34
Rot. Bonds5

About 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (PubChem CID 109011710) has the molecular formula C18H29N3O and a molecular weight of 303.45 g/mol. Its IUPAC name is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.

Molecular Properties

Compound Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
PubChem CID109011710
Molecular FormulaC18H29N3O
Molecular Weight303.45 g/mol
Exact Mass303.23
IUPAC Name1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one
SMILESCc1cccc(N2CCN(C(=O)CCNC(C)C)CC2)c1C
InChIInChI=1S/C18H29N3O/c1-14(2)19-9-8-18(22)21-12-10-20(11-13-21)17-7-5-6-15(3)16(17)4/h5-7,14,19H,8-13H2,1-4H3
InChIKeySBZQOKRWFUZEKQ-UHFFFAOYSA-N
XLogP2.34
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.45
LogP ≤ 52.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(2-methylpropylamino)propan-1-one
CID 109012790
N-[3-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-oxopropyl]acetamide
CID 2511652
3-(cycloheptylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]propan-1-one
CID 109029569
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]butane-1,3-dione
CID 18073226
1-(4-acetylpiperazin-1-yl)-3-[4-(2,3-dimethylphenyl)piperazin-1-yl]propane-1,3-dione
CID 108944891
[5-[4-(2,3-dimethylphenyl)piperazin-1-yl]-5-oxopentyl]urea
CID 9271204
2-(tert-butylamino)-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone
CID 109004217
5-bromo-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]pentan-1-one
CID 67721117
2-amino-1-[4-(2,3-dimethylphenyl)piperazin-1-yl]ethanone;dihydrochloride
CID 119828409
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-(pentylamino)ethanone
CID 109004221
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-methylpropan-1-one
CID 897293
N-[2-[4-(2,3-dimethylphenyl)piperazin-1-yl]-2-oxoethyl]-2,2-dimethylpropanamide
CID 17404196

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The IUPAC name of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one (CID 109011710) is 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one.
What is the SMILES notation for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The canonical SMILES for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is Cc1cccc(N2CCN(C(=O)CCNC(C)C)CC2)c1C.
What is the InChIKey of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
The InChIKey is SBZQOKRWFUZEKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O/c1-14(2)19-9-8-18(22)21-12-10-20(11-13-21)17-7-5-6-15(3)16(17)4/h5-7,14,19H,8-13H2,1-4H3.
What are the key properties of 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one?
1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one has a molecular weight of 303.45 g/mol, XLogP of 2.34, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,3-dimethylphenyl)piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one is sourced from PubChem (CID 109011710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).