ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate

C28H44N2O2 — CID 142139800

IUPACethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate
SMILESCC.CCCCN(CCCC)CCNCc1ccc(-c2ccc(CC(=O)OC)cc2)cc1
InChIInChI=1S/C26H38N2O2.C2H6/c1-4-6-17-28(18-7-5-2)19-16-27-21-23-10-14-25(15-11-23)24-12-8-22(9-13-24)20-26(29)30-3;1-2/h8-15,27H,4-7,16-21H2,1-3H3;1-2H3
InChIKeyWZBBLSMKRCVKCS-UHFFFAOYSA-N
MW440.67 g/mol
LogP6.09
Rot. Bonds14

About ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate

ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate (PubChem CID 142139800) has the molecular formula C28H44N2O2 and a molecular weight of 440.67 g/mol. Its IUPAC name is ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate.

Molecular Properties

Compound Nameethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate
PubChem CID142139800
Molecular FormulaC28H44N2O2
Molecular Weight440.67 g/mol
Exact Mass440.34
IUPAC Nameethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate
SMILESCC.CCCCN(CCCC)CCNCc1ccc(-c2ccc(CC(=O)OC)cc2)cc1
InChIInChI=1S/C26H38N2O2.C2H6/c1-4-6-17-28(18-7-5-2)19-16-27-21-23-10-14-25(15-11-23)24-12-8-22(9-13-24)20-26(29)30-3;1-2/h8-15,27H,4-7,16-21H2,1-3H3;1-2H3
InChIKeyWZBBLSMKRCVKCS-UHFFFAOYSA-N
XLogP6.09
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds14
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500440.67
LogP ≤ 56.09
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

methyl 2-[4-(4-ethylphenyl)phenyl]acetate
CID 20610301
N',N'-dibutyl-N-[(4-phenoxyphenyl)methyl]ethane-1,2-diamine;ethane
CID 142139819
methyl 2-(4-butylphenyl)acetate
CID 10442975
methyl 2-[4-[(3-phenylpropylamino)methyl]phenyl]acetate
CID 66774988
4-butoxy-N-[(4-butoxyphenyl)methyl]-N-[2-(dibutylamino)ethyl]benzamide;N-[(4-butoxyphenyl)methyl]-N',N'-dibutylethane-1,2-diamine
CID 158921137
methyl 2-[4-(4-hydroxyphenyl)phenyl]acetate
CID 86088038
N',N'-dibutyl-N-[(3,4-dichlorophenyl)methyl]ethane-1,2-diamine
CID 135305476
N-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N',N'-dibutylethane-1,2-diamine;N'-[[4-(1,3-benzodioxol-5-yl)phenyl]methyl]-N,N-dibutyl-N'-[(4-pentylphenyl)methyl]ethane-1,2-diamine
CID 162010470
methyl 2-[4-(methylaminomethyl)phenyl]acetate
CID 23594251
N'-butyl-N'-heptyl-N-[(4-phenylmethoxyphenyl)methyl]ethane-1,2-diamine
CID 142139849
methyl 2-[4-(diethylaminomethyl)phenyl]acetate
CID 125041894
N',N'-diethyl-N-[[4-(4-fluorophenyl)phenyl]methyl]ethane-1,2-diamine
CID 143241921

Frequently Asked Questions

What is the IUPAC name of ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate?
The IUPAC name of ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate (CID 142139800) is ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate.
What is the SMILES notation for ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate?
The canonical SMILES for ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate is CC.CCCCN(CCCC)CCNCc1ccc(-c2ccc(CC(=O)OC)cc2)cc1.
What is the InChIKey of ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate?
The InChIKey is WZBBLSMKRCVKCS-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N2O2.C2H6/c1-4-6-17-28(18-7-5-2)19-16-27-21-23-10-14-25(15-11-23)24-12-8-22(9-13-24)20-26(29)30-3;1-2/h8-15,27H,4-7,16-21H2,1-3H3;1-2H3.
What are the key properties of ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate?
ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate has a molecular weight of 440.67 g/mol, XLogP of 6.09, 14 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methyl 2-[4-[4-[[2-(dibutylamino)ethylamino]methyl]phenyl]phenyl]acetate is sourced from PubChem (CID 142139800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).