N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide

C22H26N2O5 — CID 108963134

IUPACN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
SMILESCOc1cccc(CCNC(=O)C(C)(C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O5/c1-22(2,20(25)23-10-9-15-5-4-6-17(11-15)27-3)21(26)24-13-16-7-8-18-19(12-16)29-14-28-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyFVAYKPLPBOMICY-UHFFFAOYSA-N
MW398.46 g/mol
LogP2.43
Rot. Bonds8

About N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide

N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide (PubChem CID 108963134) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
PubChem CID108963134
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
SMILESCOc1cccc(CCNC(=O)C(C)(C)C(=O)NCc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O5/c1-22(2,20(25)23-10-9-15-5-4-6-17(11-15)27-3)21(26)24-13-16-7-8-18-19(12-16)29-14-28-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,25)(H,24,26)
InChIKeyFVAYKPLPBOMICY-UHFFFAOYSA-N
XLogP2.43
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 52.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[(3-methoxyphenyl)methyl]urea
CID 86925143
2-(1,3-benzodioxol-5-yl)-N-[(3-methoxyphenyl)methyl]ethanamine
CID 2165894
1-(1,3-benzodioxol-5-ylmethyl)-3-[(3-methoxyphenyl)methyl]thiourea
CID 3589166
1-[2-(1,3-benzodioxol-5-yl)ethyl]-3-[[3-(2,2,2-trifluoroethoxy)phenyl]methyl]urea
CID 86994191
N-[2-(3-methoxyphenyl)ethyl]-2,2-dimethyl-3-morpholin-4-yl-3-oxopropanamide
CID 108959838
N-(1,3-benzodioxol-5-ylmethyl)-2-[(3-methoxyphenyl)methyl-methylamino]propanamide
CID 51168236
N-[2-(1,3-benzodioxol-5-yl)ethyl]-2-(3-methoxyphenyl)ethanesulfonamide
CID 110606554
methyl 2-[2-(1,3-benzodioxol-5-yl)ethylamino]-2-oxoacetate
CID 14564794
3-(1,3-benzodioxol-5-ylmethyl)-1-[(3-methoxyphenyl)methyl]-1-methylthiourea
CID 7944515
N-cycloheptyl-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide
CID 108964347
N-(1,3-benzodioxol-5-ylmethyl)-2,2-dimethyl-N'-prop-2-enylpropanediamide
CID 108957599
N-[2-[[N-[2-(1,3-benzodioxol-5-yl)ethyl]-N'-methylcarbamimidoyl]amino]ethyl]-3-methoxybenzamide
CID 111379399

Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
The IUPAC name of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide (CID 108963134) is N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
The canonical SMILES for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide is COc1cccc(CCNC(=O)C(C)(C)C(=O)NCc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
The InChIKey is FVAYKPLPBOMICY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,20(25)23-10-9-15-5-4-6-17(11-15)27-3)21(26)24-13-16-7-8-18-19(12-16)29-14-28-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,25)(H,24,26).
What are the key properties of N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide?
N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide has a molecular weight of 398.46 g/mol, XLogP of 2.43, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-ylmethyl)-N'-[2-(3-methoxyphenyl)ethyl]-2,2-dimethylpropanediamide is sourced from PubChem (CID 108963134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).