1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine

C26H29ClN2O3 — CID 91544738

IUPAC1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine
SMILESC=C(NOCc1cccc(C)n1)c1ccc(Cl)c(-c2ccc(OCC)c(OCC)c2C)c1
InChIInChI=1S/C26H29ClN2O3/c1-6-30-25-14-12-22(18(4)26(25)31-7-2)23-15-20(11-13-24(23)27)19(5)29-32-16-21-10-8-9-17(3)28-21/h8-15,29H,5-7,16H2,1-4H3
InChIKeyIMZLNXJLDXDTQY-UHFFFAOYSA-N
MW452.98 g/mol
LogP6.51
Rot. Bonds10

About 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine

1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine (PubChem CID 91544738) has the molecular formula C26H29ClN2O3 and a molecular weight of 452.98 g/mol. Its IUPAC name is 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine.

Molecular Properties

Compound Name1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine
PubChem CID91544738
Molecular FormulaC26H29ClN2O3
Molecular Weight452.98 g/mol
Exact Mass452.19
IUPAC Name1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine
SMILESC=C(NOCc1cccc(C)n1)c1ccc(Cl)c(-c2ccc(OCC)c(OCC)c2C)c1
InChIInChI=1S/C26H29ClN2O3/c1-6-30-25-14-12-22(18(4)26(25)31-7-2)23-15-20(11-13-24(23)27)19(5)29-32-16-21-10-8-9-17(3)28-21/h8-15,29H,5-7,16H2,1-4H3
InChIKeyIMZLNXJLDXDTQY-UHFFFAOYSA-N
XLogP6.51
TPSA52.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.98
LogP ≤ 56.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl N-[2-chloro-5-[1-[[6-(fluoromethyl)-2-pyridinyl]methoxyamino]ethenyl]phenoxy]carbamate
CID 90848648
3,5-dichloro-4-[(6-methyl-2-pyridinyl)methoxy]phenol
CID 18504624
methyl N-[2-chloro-5-[(E)-C-methyl-N-[(6-methyl-2-pyridinyl)methoxy]carbonimidoyl]phenoxy]carbamate
CID 59549515
3-chloro-N-[(6-methyl-2-pyridinyl)methoxy]aniline
CID 91419838
ethyl 4-[(6-methyl-2-pyridinyl)methoxy]benzoate
CID 79267932
2-[(2-chloro-4-propan-2-ylphenoxy)methyl]-6-methylpyridine
CID 154993538
(1S)-1-[5-methyl-2-[(6-methyl-2-pyridinyl)methoxy]phenyl]ethanol
CID 79267455
1-[3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]phenyl]propan-2-amine
CID 79260536
2,4-dimethyl-N-[(6-methyl-2-pyridinyl)methoxy]pent-4-enamide
CID 126842070
3-chloro-4-[(6-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 79267100
6-[(5,6-dichloronaphthalen-1-yl)oxymethyl]-3-ethoxy-2-fluoropyridine
CID 142465460
N-[[6-[(2-chloro-5-methylphenoxy)methyl]-2-pyridinyl]methyl]ethanamine
CID 106908205

Frequently Asked Questions

What is the IUPAC name of 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine?
The IUPAC name of 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine (CID 91544738) is 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine.
What is the SMILES notation for 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine?
The canonical SMILES for 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine is C=C(NOCc1cccc(C)n1)c1ccc(Cl)c(-c2ccc(OCC)c(OCC)c2C)c1.
What is the InChIKey of 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine?
The InChIKey is IMZLNXJLDXDTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN2O3/c1-6-30-25-14-12-22(18(4)26(25)31-7-2)23-15-20(11-13-24(23)27)19(5)29-32-16-21-10-8-9-17(3)28-21/h8-15,29H,5-7,16H2,1-4H3.
What are the key properties of 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine?
1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine has a molecular weight of 452.98 g/mol, XLogP of 6.51, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-chloro-3-(3,4-diethoxy-2-methylphenyl)phenyl]-N-[(6-methyl-2-pyridinyl)methoxy]ethenamine is sourced from PubChem (CID 91544738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).