N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride

C29H42ClN3O5 — CID 70070732

IUPACN-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccccc2C)c(OCCCCCC(=O)N2CCN(CCOCCO)CC2)c1.Cl
InChIInChI=1S/C29H41N3O5.ClH/c1-23-11-12-26(30-29(35)25-9-6-5-8-24(25)2)27(22-23)37-19-7-3-4-10-28(34)32-15-13-31(14-16-32)17-20-36-21-18-33;/h5-6,8-9,11-12,22,33H,3-4,7,10,13-21H2,1-2H3,(H,30,35);1H
InChIKeyPVEBEDFSTSAEJP-UHFFFAOYSA-N
MW548.12 g/mol
LogP4.07
Rot. Bonds14

About N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride

N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride (PubChem CID 70070732) has the molecular formula C29H42ClN3O5 and a molecular weight of 548.12 g/mol. Its IUPAC name is N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride
PubChem CID70070732
Molecular FormulaC29H42ClN3O5
Molecular Weight548.12 g/mol
Exact Mass547.28
IUPAC NameN-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride
SMILESCc1ccc(NC(=O)c2ccccc2C)c(OCCCCCC(=O)N2CCN(CCOCCO)CC2)c1.Cl
InChIInChI=1S/C29H41N3O5.ClH/c1-23-11-12-26(30-29(35)25-9-6-5-8-24(25)2)27(22-23)37-19-7-3-4-10-28(34)32-15-13-31(14-16-32)17-20-36-21-18-33;/h5-6,8-9,11-12,22,33H,3-4,7,10,13-21H2,1-2H3,(H,30,35);1H
InChIKeyPVEBEDFSTSAEJP-UHFFFAOYSA-N
XLogP4.07
TPSA91.34 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.12
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

4-[[2-[3-(dimethylamino)propoxy]benzoyl]amino]-3-(methoxymethyl)-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide
CID 57280495
3-(3-aminopropoxy)-4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;trihydrochloride
CID 18791315
4-[(2-aminobenzoyl)amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;dihydrochloride
CID 18791660
N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-3-carboxamide
CID 91086172
4-[[2-(3-aminopropoxy)benzoyl]amino]-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]-3-phenylmethoxybenzamide
CID 18791544
N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-indole-6-carboxamide
CID 91306912
1-ethyl-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methylbenzimidazole-4-carboxamide;dihydrochloride
CID 18354882
N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2-methyl-1H-indole-4-carboxamide;hydrochloride
CID 18355075
4-[[2-(3-aminopropoxy)benzoyl]amino]-3-methoxy-N-methyl-N-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]benzamide;sulfuric acid
CID 18791632
2-(3-hydroxypropyl)-N-[2-methoxy-4-[methyl-[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-1H-benzimidazole-4-carboxamide;dihydrochloride
CID 18355090
4-N-[2-(methoxymethyl)-4-[[4-methyl-2-[6-(4-methylpiperazin-1-yl)-6-oxohexoxy]phenyl]carbamoyl]phenyl]-2,3-dihydro-1H-indole-2,4-dicarboxamide
CID 57013390
tert-butyl N-[2-[6-[4-(dimethylamino)piperidin-1-yl]-6-oxohexoxy]-4-methylphenyl]carbamate
CID 18791280

Frequently Asked Questions

What is the IUPAC name of N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride?
The IUPAC name of N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride (CID 70070732) is N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride.
What is the SMILES notation for N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride?
The canonical SMILES for N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride is Cc1ccc(NC(=O)c2ccccc2C)c(OCCCCCC(=O)N2CCN(CCOCCO)CC2)c1.Cl.
What is the InChIKey of N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride?
The InChIKey is PVEBEDFSTSAEJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H41N3O5.ClH/c1-23-11-12-26(30-29(35)25-9-6-5-8-24(25)2)27(22-23)37-19-7-3-4-10-28(34)32-15-13-31(14-16-32)17-20-36-21-18-33;/h5-6,8-9,11-12,22,33H,3-4,7,10,13-21H2,1-2H3,(H,30,35);1H.
What are the key properties of N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride?
N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride has a molecular weight of 548.12 g/mol, XLogP of 4.07, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[6-[4-[2-(2-hydroxyethoxy)ethyl]piperazin-1-yl]-6-oxohexoxy]-4-methylphenyl]-2-methylbenzamide;hydrochloride is sourced from PubChem (CID 70070732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).