N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide

C30H34N2O4S — CID 4670441

IUPACN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(CCCCC)cc1
InChIInChI=1S/C30H34N2O4S/c1-3-5-6-8-23-10-13-25(14-11-23)30(34)31(16-4-2)21-29(33)32(20-26-9-7-17-37-26)19-24-12-15-27-28(18-24)36-22-35-27/h4,7,9-15,17-18H,2-3,5-6,8,16,19-22H2,1H3
InChIKeyAVVGTKGRPOXDJJ-UHFFFAOYSA-N
MW518.68 g/mol
LogP6.07
Rot. Bonds13

About N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide (PubChem CID 4670441) has the molecular formula C30H34N2O4S and a molecular weight of 518.68 g/mol. Its IUPAC name is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide.

Molecular Properties

Compound NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
PubChem CID4670441
Molecular FormulaC30H34N2O4S
Molecular Weight518.68 g/mol
Exact Mass518.22
IUPAC NameN-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
SMILESC=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(CCCCC)cc1
InChIInChI=1S/C30H34N2O4S/c1-3-5-6-8-23-10-13-25(14-11-23)30(34)31(16-4-2)21-29(33)32(20-26-9-7-17-37-26)19-24-12-15-27-28(18-24)36-22-35-27/h4,7,9-15,17-18H,2-3,5-6,8,16,19-22H2,1H3
InChIKeyAVVGTKGRPOXDJJ-UHFFFAOYSA-N
XLogP6.07
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.68
LogP ≤ 56.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylnonanamide
CID 4162261
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enylpropanamide
CID 4057132
N-[2-[benzyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-N-prop-2-enyl-1,3-benzodioxole-5-carboxamide
CID 3334595
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3,5-dimethoxy-N-prop-2-enylbenzamide
CID 4103001
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-butyl-N-(oxolan-2-ylmethyl)benzamide
CID 4178537
N-[2-[2-(3,4-dimethoxyphenyl)ethyl-(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide
CID 3438241
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-3-chloro-2,2-dimethyl-N-prop-2-enylpropanamide
CID 3683693
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2-(4-methoxyphenyl)-N-prop-2-enylacetamide
CID 42776382
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-2,4-dimethoxy-N-prop-2-enylbenzamide
CID 3499516
N-(1,3-benzodioxol-5-ylmethyl)-2-[methylsulfonyl(prop-2-enyl)amino]-N-(thiophen-2-ylmethyl)acetamide
CID 42776610
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-methylphenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 4138677
N-(1,3-benzodioxol-5-ylmethyl)-2-[(2-fluorophenyl)carbamoyl-prop-2-enylamino]-N-(thiophen-2-ylmethyl)acetamide
CID 3522054

Frequently Asked Questions

What is the IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
The IUPAC name of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide (CID 4670441) is N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide.
What is the SMILES notation for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
The canonical SMILES for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide is C=CCN(CC(=O)N(Cc1ccc2c(c1)OCO2)Cc1cccs1)C(=O)c1ccc(CCCCC)cc1.
What is the InChIKey of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
The InChIKey is AVVGTKGRPOXDJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H34N2O4S/c1-3-5-6-8-23-10-13-25(14-11-23)30(34)31(16-4-2)21-29(33)32(20-26-9-7-17-37-26)19-24-12-15-27-28(18-24)36-22-35-27/h4,7,9-15,17-18H,2-3,5-6,8,16,19-22H2,1H3.
What are the key properties of N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide?
N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide has a molecular weight of 518.68 g/mol, XLogP of 6.07, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[1,3-benzodioxol-5-ylmethyl(thiophen-2-ylmethyl)amino]-2-oxoethyl]-4-pentyl-N-prop-2-enylbenzamide is sourced from PubChem (CID 4670441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).