methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate

C22H29N3O5 — CID 102504727

IUPACmethyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C22H29N3O5/c1-28-21-6-4-3-5-20(21)25-13-11-24(12-14-25)15-18(26)16-30-19-9-7-17(8-10-19)23-22(27)29-2/h3-10,18,26H,11-16H2,1-2H3,(H,23,27)
InChIKeyCCSQKDOWWWCTNV-UHFFFAOYSA-N
MW415.49 g/mol
LogP2.44
Rot. Bonds8

About methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate

methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate (PubChem CID 102504727) has the molecular formula C22H29N3O5 and a molecular weight of 415.49 g/mol. Its IUPAC name is methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate.

Molecular Properties

Compound Namemethyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
PubChem CID102504727
Molecular FormulaC22H29N3O5
Molecular Weight415.49 g/mol
Exact Mass415.21
IUPAC Namemethyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
SMILESCOC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3OC)CC2)cc1
InChIInChI=1S/C22H29N3O5/c1-28-21-6-4-3-5-20(21)25-13-11-24(12-14-25)15-18(26)16-30-19-9-7-17(8-10-19)23-22(27)29-2/h3-10,18,26H,11-16H2,1-2H3,(H,23,27)
InChIKeyCCSQKDOWWWCTNV-UHFFFAOYSA-N
XLogP2.44
TPSA83.50 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.49
LogP ≤ 52.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-(4-methylphenoxy)propan-2-ol;dihydrochloride
CID 16813381
1-(4-tert-butylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol;dihydrochloride
CID 16807037
1-(3,5-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 110183755
1-(3,5-dimethylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 5182260
(2S)-1-(2,6-dimethoxyphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7070608
1-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]-3-(4-methoxyphenyl)prop-2-en-1-one
CID 68643663
N-[4-[(2R)-2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-ium-1-yl]propoxy]phenyl]acetamide
CID 7125202
(2S)-1-(4-chloro-3-methylphenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 7025257
(2R)-1-(2,3-dihydro-1H-inden-5-yloxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1324667
(2S)-1-(2-bromophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 34066317
(2R)-1-(2-fluorophenoxy)-3-[4-(2-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 1033127
ethyl N-[4-[2-hydroxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate
CID 102504728

Frequently Asked Questions

What is the IUPAC name of methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
The IUPAC name of methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate (CID 102504727) is methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate.
What is the SMILES notation for methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
The canonical SMILES for methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate is COC(=O)Nc1ccc(OCC(O)CN2CCN(c3ccccc3OC)CC2)cc1.
What is the InChIKey of methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
The InChIKey is CCSQKDOWWWCTNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O5/c1-28-21-6-4-3-5-20(21)25-13-11-24(12-14-25)15-18(26)16-30-19-9-7-17(8-10-19)23-22(27)29-2/h3-10,18,26H,11-16H2,1-2H3,(H,23,27).
What are the key properties of methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate?
methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate has a molecular weight of 415.49 g/mol, XLogP of 2.44, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl N-[4-[2-hydroxy-3-[4-(2-methoxyphenyl)piperazin-1-yl]propoxy]phenyl]carbamate is sourced from PubChem (CID 102504727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).