[4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate

C24H25N3O3 — CID 3641524

IUPAC[4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=CCN(Cc2cccnc2)Cc2cccnc2)ccc1OC(C)=O
InChIInChI=1S/C24H25N3O3/c1-19(28)30-23-10-9-20(14-24(23)29-2)8-5-13-27(17-21-6-3-11-25-15-21)18-22-7-4-12-26-16-22/h3-12,14-16H,13,17-18H2,1-2H3
InChIKeyHOPFJHXRPDAYJV-UHFFFAOYSA-N
MW403.48 g/mol
LogP4.13
Rot. Bonds9

About [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate

[4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate (PubChem CID 3641524) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate.

Molecular Properties

Compound Name[4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate
PubChem CID3641524
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate
SMILESCOc1cc(C=CCN(Cc2cccnc2)Cc2cccnc2)ccc1OC(C)=O
InChIInChI=1S/C24H25N3O3/c1-19(28)30-23-10-9-20(14-24(23)29-2)8-5-13-27(17-21-6-3-11-25-15-21)18-22-7-4-12-26-16-22/h3-12,14-16H,13,17-18H2,1-2H3
InChIKeyHOPFJHXRPDAYJV-UHFFFAOYSA-N
XLogP4.13
TPSA64.55 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75910588
(E)-3-[4-(difluoromethoxy)-3-methoxyphenyl]-N-methyl-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 78770908
3-(4-acetyloxy-3-methoxyphenyl)prop-2-enyl acetate
CID 613644
(E)-3-(3-ethoxy-4-methoxyphenyl)-N-(pyridin-3-ylmethyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 78792703
3-[3-(2-methoxyphenyl)prop-2-enyl-(pyridin-3-ylmethyl)amino]propanenitrile
CID 3780782
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-2-pyridin-3-ylacetamide
CID 19167941
(E)-3-(3-methoxy-4-propan-2-yloxyphenyl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 31305879
(E)-3-(3,4-dimethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one;hydrate
CID 139076429
(E)-3-(3-methoxy-4-phenylmethoxyphenyl)-1-pyridin-3-ylprop-2-en-1-one
CID 8854073
(E)-3-(3,4-dimethoxyphenyl)-N-(4-fluoro-1,3-benzothiazol-2-yl)-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 43967084
[2-methoxy-4-[(E)-4-nitropent-1-enyl]phenyl] acetate
CID 13436227
[4-[(E)-3-chloro-3-oxoprop-1-enyl]-2-methoxyphenyl] acetate
CID 10858041

Frequently Asked Questions

What is the IUPAC name of [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate?
The IUPAC name of [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate (CID 3641524) is [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate.
What is the SMILES notation for [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate?
The canonical SMILES for [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate is COc1cc(C=CCN(Cc2cccnc2)Cc2cccnc2)ccc1OC(C)=O.
What is the InChIKey of [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate?
The InChIKey is HOPFJHXRPDAYJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-19(28)30-23-10-9-20(14-24(23)29-2)8-5-13-27(17-21-6-3-11-25-15-21)18-22-7-4-12-26-16-22/h3-12,14-16H,13,17-18H2,1-2H3.
What are the key properties of [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate?
[4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate has a molecular weight of 403.48 g/mol, XLogP of 4.13, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-[bis(pyridin-3-ylmethyl)amino]prop-1-enyl]-2-methoxyphenyl] acetate is sourced from PubChem (CID 3641524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).