1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol

C30H52Cl2N2O2 — CID 13037791

IUPAC1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(O)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H52Cl2N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-26-28(35)25-34-20-18-33(19-21-34)24-27-16-17-29(31)30(32)23-27/h16-17,23,28,35H,2-15,18-22,24-26H2,1H3
InChIKeyVSESLFWGJRZWHK-UHFFFAOYSA-N
MW543.66 g/mol
LogP7.97
Rot. Bonds21

About 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol

1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol (PubChem CID 13037791) has the molecular formula C30H52Cl2N2O2 and a molecular weight of 543.66 g/mol. Its IUPAC name is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol.

Molecular Properties

Compound Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol
PubChem CID13037791
Molecular FormulaC30H52Cl2N2O2
Molecular Weight543.66 g/mol
Exact Mass542.34
IUPAC Name1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol
SMILESCCCCCCCCCCCCCCCCOCC(O)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1
InChIInChI=1S/C30H52Cl2N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-26-28(35)25-34-20-18-33(19-21-34)24-27-16-17-29(31)30(32)23-27/h16-17,23,28,35H,2-15,18-22,24-26H2,1H3
InChIKeyVSESLFWGJRZWHK-UHFFFAOYSA-N
XLogP7.97
TPSA35.94 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds21
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.66
LogP ≤ 57.97
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-dodecoxy-3-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]propan-2-ol
CID 13037800
1-octoxy-3-piperidin-1-ylpropan-2-ol
CID 566865
1-[4-(2-methoxyphenyl)piperazin-1-yl]-3-undecoxypropan-2-ol
CID 110181867
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-[(2-methyl-1,3-benzothiazol-5-yl)oxy]propan-2-ol
CID 173163409
1-butoxy-3-(4-propylpiperazin-1-yl)propan-2-ol
CID 107263711
1-heptoxy-3-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]propan-2-ol
CID 110181730
1-butoxy-3-[4-(3,5-dimethoxyphenyl)piperazin-1-yl]propan-2-ol
CID 3846983
1-octadeca-9,12-dienoxy-3-pyrrolidin-1-ylpropan-2-ol
CID 68662689
(2R)-1-[4-[(4-chlorophenyl)methyl]piperazin-1-yl]-3-[2-(3-methoxyphenoxy)ethoxy]propan-2-ol
CID 9498868
1-butoxy-3-[4-(2,6-dimethylphenyl)piperazin-1-yl]propan-2-ol
CID 3482388
1-butoxy-3-[4-(4-fluorophenyl)piperazin-1-yl]propan-2-ol
CID 3667051
(2R)-1-butoxy-3-[4-(4-methoxyphenyl)piperazin-1-yl]propan-2-ol
CID 30844662

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol?
The IUPAC name of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol (CID 13037791) is 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol.
What is the SMILES notation for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol?
The canonical SMILES for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol is CCCCCCCCCCCCCCCCOCC(O)CN1CCN(Cc2ccc(Cl)c(Cl)c2)CC1.
What is the InChIKey of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol?
The InChIKey is VSESLFWGJRZWHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H52Cl2N2O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-22-36-26-28(35)25-34-20-18-33(19-21-34)24-27-16-17-29(31)30(32)23-27/h16-17,23,28,35H,2-15,18-22,24-26H2,1H3.
What are the key properties of 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol?
1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol has a molecular weight of 543.66 g/mol, XLogP of 7.97, 21 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3,4-dichlorophenyl)methyl]piperazin-1-yl]-3-hexadecoxypropan-2-ol is sourced from PubChem (CID 13037791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).