1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine

C24H32N2O3 — CID 135174140

IUPAC1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine
SMILESC=CCOc1cc(CCc2ccc(OC)c(OC)c2)cc(CNCC2CNC2)c1
InChIInChI=1S/C24H32N2O3/c1-4-9-29-22-11-19(10-20(12-22)14-25-15-21-16-26-17-21)6-5-18-7-8-23(27-2)24(13-18)28-3/h4,7-8,10-13,21,25-26H,1,5-6,9,14-17H2,2-3H3
InChIKeyFGFNNLDVNDYFKO-UHFFFAOYSA-N
MW396.53 g/mol
LogP3.36
Rot. Bonds12

About 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine

1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine (PubChem CID 135174140) has the molecular formula C24H32N2O3 and a molecular weight of 396.53 g/mol. Its IUPAC name is 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine.

Molecular Properties

Compound Name1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine
PubChem CID135174140
Molecular FormulaC24H32N2O3
Molecular Weight396.53 g/mol
Exact Mass396.24
IUPAC Name1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine
SMILESC=CCOc1cc(CCc2ccc(OC)c(OC)c2)cc(CNCC2CNC2)c1
InChIInChI=1S/C24H32N2O3/c1-4-9-29-22-11-19(10-20(12-22)14-25-15-21-16-26-17-21)6-5-18-7-8-23(27-2)24(13-18)28-3/h4,7-8,10-13,21,25-26H,1,5-6,9,14-17H2,2-3H3
InChIKeyFGFNNLDVNDYFKO-UHFFFAOYSA-N
XLogP3.36
TPSA51.75 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.53
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(azetidin-3-yl)-N-[[3-[(E)-2-(4-fluorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]methanamine
CID 135164785
1-(azetidin-3-yl)-N-[(4-methoxy-3-methylphenyl)methyl]methanamine
CID 115207484
1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-pyridin-2-ylethenyl]phenyl]methyl]methanamine
CID 135164831
4-[[(3-bromo-5-methoxy-4-prop-2-enoxyphenyl)methylamino]methyl]pyrrolidin-3-ol
CID 120963107
1-cyclopentyl-N-[(3,4-dimethoxyphenyl)methyl]methanamine
CID 43317290
2-(3,4-dimethoxyphenyl)-N-(piperidin-3-ylmethyl)ethanamine
CID 79016620
N-[3-(3,4-dimethoxyphenyl)propyl]-4-prop-2-enoxybenzamide
CID 48586947
1-(azetidin-3-yl)-N-[(2,4,6-trimethoxyphenyl)methyl]methanamine
CID 115207558
1-(azetidin-3-yl)-N-[[3-prop-2-enoxy-5-[(E)-2-[4-(trifluoromethyl)-1,3-thiazol-2-yl]ethenyl]phenyl]methyl]methanamine
CID 135174194
N-[(4-methoxy-3-prop-2-enoxyphenyl)methyl]propan-1-amine
CID 60883199
N-(azetidin-3-ylmethyl)-N'-[[3-[(E)-2-(2-bromo-4-chlorophenyl)ethenyl]-5-prop-2-enoxyphenyl]methyl]ethane-1,2-diamine
CID 135174217
N-(azetidin-3-ylmethyl)-2-(3-methoxyphenyl)ethanamine
CID 115207850

Frequently Asked Questions

What is the IUPAC name of 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
The IUPAC name of 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine (CID 135174140) is 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine.
What is the SMILES notation for 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
The canonical SMILES for 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine is C=CCOc1cc(CCc2ccc(OC)c(OC)c2)cc(CNCC2CNC2)c1.
What is the InChIKey of 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
The InChIKey is FGFNNLDVNDYFKO-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32N2O3/c1-4-9-29-22-11-19(10-20(12-22)14-25-15-21-16-26-17-21)6-5-18-7-8-23(27-2)24(13-18)28-3/h4,7-8,10-13,21,25-26H,1,5-6,9,14-17H2,2-3H3.
What are the key properties of 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine?
1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine has a molecular weight of 396.53 g/mol, XLogP of 3.36, 12 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azetidin-3-yl)-N-[[3-[2-(3,4-dimethoxyphenyl)ethyl]-5-prop-2-enoxyphenyl]methyl]methanamine is sourced from PubChem (CID 135174140), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).