1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone

C20H32N2O4 — CID 94036703

IUPAC1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCN2CCN(CCO)CC2)ccc(C(C)=O)c1O
InChIInChI=1S/C20H32N2O4/c1-3-5-18-19(7-6-17(16(2)24)20(18)25)26-15-4-8-21-9-11-22(12-10-21)13-14-23/h6-7,23,25H,3-5,8-15H2,1-2H3
InChIKeyVHTUZKBCFGIVQU-UHFFFAOYSA-N
MW364.49 g/mol
LogP1.93
Rot. Bonds10

About 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone

1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone (PubChem CID 94036703) has the molecular formula C20H32N2O4 and a molecular weight of 364.49 g/mol. Its IUPAC name is 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone.

Molecular Properties

Compound Name1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
PubChem CID94036703
Molecular FormulaC20H32N2O4
Molecular Weight364.49 g/mol
Exact Mass364.24
IUPAC Name1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone
SMILESCCCc1c(OCCCN2CCN(CCO)CC2)ccc(C(C)=O)c1O
InChIInChI=1S/C20H32N2O4/c1-3-5-18-19(7-6-17(16(2)24)20(18)25)26-15-4-8-21-9-11-22(12-10-21)13-14-23/h6-7,23,25H,3-5,8-15H2,1-2H3
InChIKeyVHTUZKBCFGIVQU-UHFFFAOYSA-N
XLogP1.93
TPSA73.24 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.49
LogP ≤ 51.93
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

1-[4-(3,3-dihydroxypropoxy)-2-hydroxy-3-propylphenyl]ethanone
CID 70485136
1-(2-hydroxy-4-pentoxy-3-propylphenyl)ethanone thiocyanate
CID 21294042
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxy-3-prop-2-enylbenzoic acid
CID 13019340
4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]-2-hydroxybenzoic acid;bicyclo[2.2.0]hexa-1,3,5-triene
CID 70501692
2-[4-acetyl-3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenoxy]acetic acid
CID 13389154
1-[2-hydroxy-4-[3-(2-nitrophenoxy)propoxy]-3-propylphenyl]ethanone
CID 19851997
3-[4-acetyl-3-[3-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]propoxy]-2-propylphenoxy]propanoic acid
CID 21286991
methyl 2-[4-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]acetate
CID 10620999
ethyl 4-[6-acetyl-3-[2-(4-acetyl-3-hydroxy-2-propylphenoxy)ethoxy]-2-propylphenoxy]butanoate
CID 19830310
(E)-3-[2-[3-(4-acetyl-3-hydroxy-2-propylphenoxy)propoxy]phenyl]prop-2-enoic acid
CID 13019320
1-[4-[[4-(3-bromopropyl)phenyl]methoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 13368603
1-[4-[6-(2,3-dichloro-5,6-dihydroxyphenyl)hexoxy]-2-hydroxy-3-propylphenyl]ethanone
CID 19777422

Frequently Asked Questions

What is the IUPAC name of 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone?
The IUPAC name of 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone (CID 94036703) is 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone.
What is the SMILES notation for 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone?
The canonical SMILES for 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone is CCCc1c(OCCCN2CCN(CCO)CC2)ccc(C(C)=O)c1O.
What is the InChIKey of 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone?
The InChIKey is VHTUZKBCFGIVQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H32N2O4/c1-3-5-18-19(7-6-17(16(2)24)20(18)25)26-15-4-8-21-9-11-22(12-10-21)13-14-23/h6-7,23,25H,3-5,8-15H2,1-2H3.
What are the key properties of 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone?
1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone has a molecular weight of 364.49 g/mol, XLogP of 1.93, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-hydroxy-4-[3-[4-(2-hydroxyethyl)piperazin-1-yl]propoxy]-3-propylphenyl]ethanone is sourced from PubChem (CID 94036703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).