4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide

C24H30N2O4 — CID 54267657

IUPAC4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
SMILESCOc1cccc(CCN(C)CCCNC(=O)CC=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H30N2O4/c1-26(15-12-20-6-3-8-21(16-20)28-2)14-5-13-25-24(27)9-4-7-19-10-11-22-23(17-19)30-18-29-22/h3-4,6-8,10-11,16-17H,5,9,12-15,18H2,1-2H3,(H,25,27)
InChIKeyRHWRYFSIJKLNIE-UHFFFAOYSA-N
MW410.51 g/mol
LogP3.51
Rot. Bonds11

About 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide

4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide (PubChem CID 54267657) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide.

Molecular Properties

Compound Name4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
PubChem CID54267657
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Name4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
SMILESCOc1cccc(CCN(C)CCCNC(=O)CC=Cc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C24H30N2O4/c1-26(15-12-20-6-3-8-21(16-20)28-2)14-5-13-25-24(27)9-4-7-19-10-11-22-23(17-19)30-18-29-22/h3-4,6-8,10-11,16-17H,5,9,12-15,18H2,1-2H3,(H,25,27)
InChIKeyRHWRYFSIJKLNIE-UHFFFAOYSA-N
XLogP3.51
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 53.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
N-[3-(3-methoxyphenyl)propyl]-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 95172560
4-(2-cyanophenyl)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]but-3-enamide
CID 54015786
4-[2-(3-methoxyphenyl)ethyl-methylamino]butanoic acid
CID 115218804
(E)-N-[3-[2-(3,4-dimethoxyphenyl)ethyl-methylamino]propyl]-4-(4-imidazol-1-ylphenyl)but-3-enamide
CID 15045289
3-(1,3-benzodioxol-5-yl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 2890519
N-[2-(3-methoxyphenyl)ethyl]-N-methylacetamide
CID 115191366
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108963134
N-[(E)-4-(2,3-dihydro-1,4-benzodioxin-6-yl)but-3-enyl]-2-phenylacetamide
CID 110712178
2-[acetyl-[2-(3-methoxyphenyl)ethyl]amino]-N-butylacetamide
CID 113164636
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
N-[3-(1,3-benzodioxol-5-yl)propyl]-3,5-dimethoxybenzamide
CID 110371217

Frequently Asked Questions

What is the IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The IUPAC name of 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide (CID 54267657) is 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide.
What is the SMILES notation for 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The canonical SMILES for 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide is COc1cccc(CCN(C)CCCNC(=O)CC=Cc2ccc3c(c2)OCO3)c1.
What is the InChIKey of 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
The InChIKey is RHWRYFSIJKLNIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-26(15-12-20-6-3-8-21(16-20)28-2)14-5-13-25-24(27)9-4-7-19-10-11-22-23(17-19)30-18-29-22/h3-4,6-8,10-11,16-17H,5,9,12-15,18H2,1-2H3,(H,25,27).
What are the key properties of 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide?
4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide has a molecular weight of 410.51 g/mol, XLogP of 3.51, 11 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-benzodioxol-5-yl)-N-[3-[2-(3-methoxyphenyl)ethyl-methylamino]propyl]but-3-enamide is sourced from PubChem (CID 54267657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).