N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride

C16H25BrClN3O2 — CID 2900437

IUPACN-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride
SMILESCc1cc(NC(=O)CCN2CCN(CCO)CC2)ccc1Br.Cl
InChIInChI=1S/C16H24BrN3O2.ClH/c1-13-12-14(2-3-15(13)17)18-16(22)4-5-19-6-8-20(9-7-19)10-11-21;/h2-3,12,21H,4-11H2,1H3,(H,18,22);1H
InChIKeyISAJSCOTPBVVNZ-UHFFFAOYSA-N
MW406.75 g/mol
LogP2.12
Rot. Bonds6

About N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride

N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride (PubChem CID 2900437) has the molecular formula C16H25BrClN3O2 and a molecular weight of 406.75 g/mol. Its IUPAC name is N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride.

Molecular Properties

Compound NameN-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride
PubChem CID2900437
Molecular FormulaC16H25BrClN3O2
Molecular Weight406.75 g/mol
Exact Mass405.08
IUPAC NameN-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride
SMILESCc1cc(NC(=O)CCN2CCN(CCO)CC2)ccc1Br.Cl
InChIInChI=1S/C16H24BrN3O2.ClH/c1-13-12-14(2-3-15(13)17)18-16(22)4-5-19-6-8-20(9-7-19)10-11-21;/h2-3,12,21H,4-11H2,1H3,(H,18,22);1H
InChIKeyISAJSCOTPBVVNZ-UHFFFAOYSA-N
XLogP2.12
TPSA55.81 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.75
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride?
The IUPAC name of N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride (CID 2900437) is N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride.
What is the SMILES notation for N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride?
The canonical SMILES for N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride is Cc1cc(NC(=O)CCN2CCN(CCO)CC2)ccc1Br.Cl.
What is the InChIKey of N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride?
The InChIKey is ISAJSCOTPBVVNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H24BrN3O2.ClH/c1-13-12-14(2-3-15(13)17)18-16(22)4-5-19-6-8-20(9-7-19)10-11-21;/h2-3,12,21H,4-11H2,1H3,(H,18,22);1H.
What are the key properties of N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride?
N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride has a molecular weight of 406.75 g/mol, XLogP of 2.12, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromo-3-methylphenyl)-3-[4-(2-hydroxyethyl)piperazin-1-yl]propanamide;hydrochloride is sourced from PubChem (CID 2900437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).