N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline

C26H28ClNO2 — CID 126125791

IUPACN-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline
SMILESC=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C26H28ClNO2/c1-4-8-21-15-20(17-28-23-13-11-19(5-2)12-14-23)16-25(29-3)26(21)30-18-22-9-6-7-10-24(22)27/h4,6-7,9-16,28H,1,5,8,17-18H2,2-3H3
InChIKeySLLOFRFIYZZUBI-UHFFFAOYSA-N
MW421.97 g/mol
LogP6.83
Rot. Bonds10

About N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline

N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline (PubChem CID 126125791) has the molecular formula C26H28ClNO2 and a molecular weight of 421.97 g/mol. Its IUPAC name is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline.

Molecular Properties

Compound NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline
PubChem CID126125791
Molecular FormulaC26H28ClNO2
Molecular Weight421.97 g/mol
Exact Mass421.18
IUPAC NameN-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline
SMILESC=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1OCc1ccccc1Cl
InChIInChI=1S/C26H28ClNO2/c1-4-8-21-15-20(17-28-23-13-11-19(5-2)12-14-23)16-25(29-3)26(21)30-18-22-9-6-7-10-24(22)27/h4,6-7,9-16,28H,1,5,8,17-18H2,2-3H3
InChIKeySLLOFRFIYZZUBI-UHFFFAOYSA-N
XLogP6.83
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.97
LogP ≤ 56.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-methylaniline
CID 126118020
N-[[4-[(2-chlorophenyl)methoxy]-3-ethoxy-5-prop-2-enylphenyl]methyl]-4-ethoxyaniline
CID 126124704
5-chloro-N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-2-methylaniline
CID 126115586
N-[[3-methoxy-4-[(4-methylphenyl)methoxy]-5-prop-2-enylphenyl]methyl]aniline
CID 126120667
N-[[4-[(4-fluorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]aniline
CID 126120783
N-[[4-[(2-chlorophenyl)methoxy]phenyl]methyl]-4-ethylaniline
CID 126121696
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-chloro-2-methylaniline
CID 126141196
N-[[4-[(4-bromophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-3-methylaniline
CID 126116734
N-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]methyl]-4-ethoxyaniline
CID 126121641
5-[[3-chloro-4-[(2-chlorophenyl)methoxy]-5-methoxyphenyl]methylamino]-1,3-dihydrobenzimidazol-2-one
CID 17058853
4-chloro-N-[[3-chloro-5-methoxy-4-(naphthalen-1-ylmethoxy)phenyl]methyl]aniline
CID 126183393
N-[[4-[(2-chlorophenyl)methoxy]-3-iodo-5-methoxyphenyl]methyl]-3-methylaniline
CID 126117400

Frequently Asked Questions

What is the IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline?
The IUPAC name of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline (CID 126125791) is N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline.
What is the SMILES notation for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline?
The canonical SMILES for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline is C=CCc1cc(CNc2ccc(CC)cc2)cc(OC)c1OCc1ccccc1Cl.
What is the InChIKey of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline?
The InChIKey is SLLOFRFIYZZUBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClNO2/c1-4-8-21-15-20(17-28-23-13-11-19(5-2)12-14-23)16-25(29-3)26(21)30-18-22-9-6-7-10-24(22)27/h4,6-7,9-16,28H,1,5,8,17-18H2,2-3H3.
What are the key properties of N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline?
N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline has a molecular weight of 421.97 g/mol, XLogP of 6.83, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[4-[(2-chlorophenyl)methoxy]-3-methoxy-5-prop-2-enylphenyl]methyl]-4-ethylaniline is sourced from PubChem (CID 126125791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).