N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride

C22H29ClFN3O4 — CID 3061533

IUPACN-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride
SMILESCOc1cc(NC(C)=O)ccc1OCC(O)CN1CCN(c2cccc(F)c2)CC1.Cl
InChIInChI=1S/C22H28FN3O4.ClH/c1-16(27)24-18-6-7-21(22(13-18)29-2)30-15-20(28)14-25-8-10-26(11-9-25)19-5-3-4-17(23)12-19;/h3-7,12-13,20,28H,8-11,14-15H2,1-2H3,(H,24,27);1H
InChIKeySNRTVNQYDGTZJV-UHFFFAOYSA-N
MW453.94 g/mol
LogP2.78
Rot. Bonds8

About N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride

N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride (PubChem CID 3061533) has the molecular formula C22H29ClFN3O4 and a molecular weight of 453.94 g/mol. Its IUPAC name is N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride
PubChem CID3061533
Molecular FormulaC22H29ClFN3O4
Molecular Weight453.94 g/mol
Exact Mass453.18
IUPAC NameN-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride
SMILESCOc1cc(NC(C)=O)ccc1OCC(O)CN1CCN(c2cccc(F)c2)CC1.Cl
InChIInChI=1S/C22H28FN3O4.ClH/c1-16(27)24-18-6-7-21(22(13-18)29-2)30-15-20(28)14-25-8-10-26(11-9-25)19-5-3-4-17(23)12-19;/h3-7,12-13,20,28H,8-11,14-15H2,1-2H3,(H,24,27);1H
InChIKeySNRTVNQYDGTZJV-UHFFFAOYSA-N
XLogP2.78
TPSA74.27 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.94
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride?
The IUPAC name of N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride (CID 3061533) is N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride.
What is the SMILES notation for N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride?
The canonical SMILES for N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride is COc1cc(NC(C)=O)ccc1OCC(O)CN1CCN(c2cccc(F)c2)CC1.Cl.
What is the InChIKey of N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride?
The InChIKey is SNRTVNQYDGTZJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28FN3O4.ClH/c1-16(27)24-18-6-7-21(22(13-18)29-2)30-15-20(28)14-25-8-10-26(11-9-25)19-5-3-4-17(23)12-19;/h3-7,12-13,20,28H,8-11,14-15H2,1-2H3,(H,24,27);1H.
What are the key properties of N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride?
N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride has a molecular weight of 453.94 g/mol, XLogP of 2.78, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[4-(3-fluorophenyl)piperazin-1-yl]-2-hydroxypropoxy]-3-methoxyphenyl]acetamide;hydrochloride is sourced from PubChem (CID 3061533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).