3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide

C20H33N3O2 — CID 111695243

IUPAC3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide
SMILESCc1ccc(CCC(=O)N(C)CC(O)CN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C20H33N3O2/c1-16-5-6-18(17(2)13-16)7-8-20(25)22(4)14-19(24)15-23-11-9-21(3)10-12-23/h5-6,13,19,24H,7-12,14-15H2,1-4H3
InChIKeyWBXVVZBWJFZZNP-UHFFFAOYSA-N
MW347.50 g/mol
LogP1.30
Rot. Bonds7

About 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide

3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide (PubChem CID 111695243) has the molecular formula C20H33N3O2 and a molecular weight of 347.50 g/mol. Its IUPAC name is 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide.

Molecular Properties

Compound Name3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide
PubChem CID111695243
Molecular FormulaC20H33N3O2
Molecular Weight347.50 g/mol
Exact Mass347.26
IUPAC Name3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide
SMILESCc1ccc(CCC(=O)N(C)CC(O)CN2CCN(C)CC2)c(C)c1
InChIInChI=1S/C20H33N3O2/c1-16-5-6-18(17(2)13-16)7-8-20(25)22(4)14-19(24)15-23-11-9-21(3)10-12-23/h5-6,13,19,24H,7-12,14-15H2,1-4H3
InChIKeyWBXVVZBWJFZZNP-UHFFFAOYSA-N
XLogP1.30
TPSA47.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.50
LogP ≤ 51.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide?
The IUPAC name of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide (CID 111695243) is 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide.
What is the SMILES notation for 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide?
The canonical SMILES for 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide is Cc1ccc(CCC(=O)N(C)CC(O)CN2CCN(C)CC2)c(C)c1.
What is the InChIKey of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide?
The InChIKey is WBXVVZBWJFZZNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H33N3O2/c1-16-5-6-18(17(2)13-16)7-8-20(25)22(4)14-19(24)15-23-11-9-21(3)10-12-23/h5-6,13,19,24H,7-12,14-15H2,1-4H3.
What are the key properties of 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide?
3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide has a molecular weight of 347.50 g/mol, XLogP of 1.30, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dimethylphenyl)-N-[2-hydroxy-3-(4-methylpiperazin-1-yl)propyl]-N-methylpropanamide is sourced from PubChem (CID 111695243), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).