[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride

C20H26ClN3O3 — CID 18403872

IUPAC[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
SMILESCNC(=O)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1OC.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-21-20(24)26-18-9-8-16(14-19(18)25-2)15-22-10-12-23(13-11-22)17-6-4-3-5-7-17;/h3-9,14H,10-13,15H2,1-2H3,(H,21,24);1H
InChIKeyWKYUNAGNNAHXPT-UHFFFAOYSA-N
MW391.90 g/mol
LogP3.16
Rot. Bonds5

About [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride

[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride (PubChem CID 18403872) has the molecular formula C20H26ClN3O3 and a molecular weight of 391.90 g/mol. Its IUPAC name is [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride.

Molecular Properties

Compound Name[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
PubChem CID18403872
Molecular FormulaC20H26ClN3O3
Molecular Weight391.90 g/mol
Exact Mass391.17
IUPAC Name[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride
SMILESCNC(=O)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1OC.Cl
InChIInChI=1S/C20H25N3O3.ClH/c1-21-20(24)26-18-9-8-16(14-19(18)25-2)15-22-10-12-23(13-11-22)17-6-4-3-5-7-17;/h3-9,14H,10-13,15H2,1-2H3,(H,21,24);1H
InChIKeyWKYUNAGNNAHXPT-UHFFFAOYSA-N
XLogP3.16
TPSA54.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.90
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

[2-methoxy-4-[[4-(2-methoxyphenyl)piperazin-1-yl]methyl]phenyl] N-methylcarbamate;hydrochloride
CID 142647330
2,6-dimethoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 791376
N-(3,4-dimethoxyphenyl)-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1363715
N-[[3-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl]methyl]-2-fluorobenzamide
CID 23108490
N-methyl-4-[(4-phenylpiperazin-1-yl)methyl]benzamide
CID 1364206
1-[(3,4-dimethoxyphenyl)methyl]-4-[(4-methoxy-3-phenylmethoxyphenyl)methyl]piperazine;oxalic acid
CID 2900377
1-[(3,4-dimethoxyphenyl)methyl]-4-[(2-methoxyphenyl)methyl]piperazine;oxalic acid
CID 17367068
[4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]phenyl] isoquinoline-3-carboxylate
CID 145113139
2-bromo-6-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenol
CID 1067956
4-[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]-N-ethylaniline;ethane
CID 145113346
4-[[4-(4-fluorophenyl)piperazin-1-yl]methyl]-2-methoxyphenol;oxalic acid
CID 2838108
4-[[4-[(3,4-dimethoxyphenyl)methyl]piperazin-1-yl]methyl]-2,6-dimethoxyphenol;oxalic acid
CID 2901135

Frequently Asked Questions

What is the IUPAC name of [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride?
The IUPAC name of [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride (CID 18403872) is [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride.
What is the SMILES notation for [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride?
The canonical SMILES for [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride is CNC(=O)Oc1ccc(CN2CCN(c3ccccc3)CC2)cc1OC.Cl.
What is the InChIKey of [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride?
The InChIKey is WKYUNAGNNAHXPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3.ClH/c1-21-20(24)26-18-9-8-16(14-19(18)25-2)15-22-10-12-23(13-11-22)17-6-4-3-5-7-17;/h3-9,14H,10-13,15H2,1-2H3,(H,21,24);1H.
What are the key properties of [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride?
[2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride has a molecular weight of 391.90 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-methoxy-4-[(4-phenylpiperazin-1-yl)methyl]phenyl] N-methylcarbamate;hydrochloride is sourced from PubChem (CID 18403872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).