3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid

C43H62N2O7 — CID 67564929

IUPAC3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid
SMILESCCN1CCCC1CNC(=O)c1ccc(OC)c(OCC=C(C)CCC=C(C)C)c1.COc1ccc(C(=O)O)cc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H38N2O3.C18H24O4/c1-6-27-15-8-11-22(27)18-26-25(28)21-12-13-23(29-5)24(17-21)30-16-14-20(4)10-7-9-19(2)3;1-13(2)6-5-7-14(3)10-11-22-17-12-15(18(19)20)8-9-16(17)21-4/h9,12-14,17,22H,6-8,10-11,15-16,18H2,1-5H3,(H,26,28);6,8-10,12H,5,7,11H2,1-4H3,(H,19,20)
InChIKeyLHXGWHIIDUMUDY-UHFFFAOYSA-N
MW718.98 g/mol
LogP9.45
Rot. Bonds19

About 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid

3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid (PubChem CID 67564929) has the molecular formula C43H62N2O7 and a molecular weight of 718.98 g/mol. Its IUPAC name is 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid.

Molecular Properties

Compound Name3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid
PubChem CID67564929
Molecular FormulaC43H62N2O7
Molecular Weight718.98 g/mol
Exact Mass718.46
IUPAC Name3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid
SMILESCCN1CCCC1CNC(=O)c1ccc(OC)c(OCC=C(C)CCC=C(C)C)c1.COc1ccc(C(=O)O)cc1OCC=C(C)CCC=C(C)C
InChIInChI=1S/C25H38N2O3.C18H24O4/c1-6-27-15-8-11-22(27)18-26-25(28)21-12-13-23(29-5)24(17-21)30-16-14-20(4)10-7-9-19(2)3;1-13(2)6-5-7-14(3)10-11-22-17-12-15(18(19)20)8-9-16(17)21-4/h9,12-14,17,22H,6-8,10-11,15-16,18H2,1-5H3,(H,26,28);6,8-10,12H,5,7,11H2,1-4H3,(H,19,20)
InChIKeyLHXGWHIIDUMUDY-UHFFFAOYSA-N
XLogP9.45
TPSA106.56 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds19
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500718.98
LogP ≤ 59.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

acetic acid;4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
CID 154909912
4-(3,7-dimethylocta-2,6-dienoxy)-3-methoxybenzoic acid
CID 54425440
4-[3-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]phenyl]-3-methoxybenzoic acid
CID 131917228
3-amino-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide
CID 16781423
3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoic acid;methoxymethyl 3-[(2E)-3,7-dimethylocta-2,6-dienoxy]-4-methoxybenzoate
CID 162213475
5-amino-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxybenzamide
CID 827298
N-[[(2R)-1-ethylpyrrolidin-2-yl]methyl]-3-(4-hydroxy-3-methoxyphenyl)benzamide
CID 126428928
(2E,6E,10E,14E)-N-[(1-ethylpyrrolidin-2-yl)methyl]-3,7,11,15,19-pentamethylicosa-2,6,10,14,18-pentaenamide
CID 21298047
5-butanoyl-N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2,3-dimethoxybenzamide
CID 175104597
N-[[(2S)-1-ethylpyrrolidin-2-yl]methyl]-2-methoxy-5-propylbenzamide
CID 15167693
[6-bromo-2-[(1-ethylpyrrolidin-2-yl)methylcarbamoyl]-3-methoxyphenyl] acetate
CID 13493835
N-[[(3R)-1-ethylpiperidin-3-yl]methyl]-3,4-dimethoxybenzamide
CID 95214625

Frequently Asked Questions

What is the IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid?
The IUPAC name of 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid (CID 67564929) is 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid.
What is the SMILES notation for 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid?
The canonical SMILES for 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid is CCN1CCCC1CNC(=O)c1ccc(OC)c(OCC=C(C)CCC=C(C)C)c1.COc1ccc(C(=O)O)cc1OCC=C(C)CCC=C(C)C.
What is the InChIKey of 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid?
The InChIKey is LHXGWHIIDUMUDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O3.C18H24O4/c1-6-27-15-8-11-22(27)18-26-25(28)21-12-13-23(29-5)24(17-21)30-16-14-20(4)10-7-9-19(2)3;1-13(2)6-5-7-14(3)10-11-22-17-12-15(18(19)20)8-9-16(17)21-4/h9,12-14,17,22H,6-8,10-11,15-16,18H2,1-5H3,(H,26,28);6,8-10,12H,5,7,11H2,1-4H3,(H,19,20).
What are the key properties of 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid?
3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid has a molecular weight of 718.98 g/mol, XLogP of 9.45, 19 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,7-dimethylocta-2,6-dienoxy)-N-[(1-ethylpyrrolidin-2-yl)methyl]-4-methoxybenzamide;3-(3,7-dimethylocta-2,6-dienoxy)-4-methoxybenzoic acid is sourced from PubChem (CID 67564929), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).