4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid

C22H25NO5 — CID 119183354

IUPAC4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid
SMILESC=CCc1cc(CNC(=O)CCc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO5/c1-4-5-18-12-16(13-19(27-2)21(18)28-3)14-23-20(24)11-8-15-6-9-17(10-7-15)22(25)26/h4,6-7,9-10,12-13H,1,5,8,11,14H2,2-3H3,(H,23,24)(H,25,26)
InChIKeyHJLSIBMEEFWLDX-UHFFFAOYSA-N
MW383.44 g/mol
LogP3.38
Rot. Bonds10

About 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid

4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid (PubChem CID 119183354) has the molecular formula C22H25NO5 and a molecular weight of 383.44 g/mol. Its IUPAC name is 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid.

Molecular Properties

Compound Name4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid
PubChem CID119183354
Molecular FormulaC22H25NO5
Molecular Weight383.44 g/mol
Exact Mass383.17
IUPAC Name4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid
SMILESC=CCc1cc(CNC(=O)CCc2ccc(C(=O)O)cc2)cc(OC)c1OC
InChIInChI=1S/C22H25NO5/c1-4-5-18-12-16(13-19(27-2)21(18)28-3)14-23-20(24)11-8-15-6-9-17(10-7-15)22(25)26/h4,6-7,9-10,12-13H,1,5,8,11,14H2,2-3H3,(H,23,24)(H,25,26)
InChIKeyHJLSIBMEEFWLDX-UHFFFAOYSA-N
XLogP3.38
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.44
LogP ≤ 53.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311803
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-3-(furan-2-yl)propanamide
CID 49367800
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-4-(methylamino)butanamide;hydrochloride
CID 119763447
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-(methylamino)acetamide;hydrochloride
CID 119763455
N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylpropanamide
CID 49367786
3-(4-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 16574584
(2R)-2-amino-N-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]propanamide;hydrochloride
CID 119311821
1-benzyl-3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methyl]-2-methylguanidine
CID 110953464
3-(2,3-dimethoxyphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 9483500
3-(4-methoxy-3-methylphenyl)-N-[(3,4,5-trimethoxyphenyl)methyl]propanamide
CID 100642767
N-[(3,4-dimethoxyphenyl)methyl]-3-phenylpropanamide
CID 803893
3,4-dimethoxy-N-[2-(4-methoxyphenyl)ethyl]-5-prop-2-enylbenzamide
CID 31850269

Frequently Asked Questions

What is the IUPAC name of 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid?
The IUPAC name of 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid (CID 119183354) is 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid.
What is the SMILES notation for 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid?
The canonical SMILES for 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid is C=CCc1cc(CNC(=O)CCc2ccc(C(=O)O)cc2)cc(OC)c1OC.
What is the InChIKey of 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid?
The InChIKey is HJLSIBMEEFWLDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25NO5/c1-4-5-18-12-16(13-19(27-2)21(18)28-3)14-23-20(24)11-8-15-6-9-17(10-7-15)22(25)26/h4,6-7,9-10,12-13H,1,5,8,11,14H2,2-3H3,(H,23,24)(H,25,26).
What are the key properties of 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid?
4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid has a molecular weight of 383.44 g/mol, XLogP of 3.38, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[(3,4-dimethoxy-5-prop-2-enylphenyl)methylamino]-3-oxopropyl]benzoic acid is sourced from PubChem (CID 119183354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).