N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide

C22H26N2O5 — CID 55804995

IUPACN-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)21(26)23-10-9-20(25)24-16-6-4-5-15(11-16)13-27-17-7-8-18-19(12-17)29-14-28-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyHRZBYYRNIXXSGJ-UHFFFAOYSA-N
MW398.46 g/mol
LogP3.49
Rot. Bonds7

About N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide

N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide (PubChem CID 55804995) has the molecular formula C22H26N2O5 and a molecular weight of 398.46 g/mol. Its IUPAC name is N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide.

Molecular Properties

Compound NameN-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
PubChem CID55804995
Molecular FormulaC22H26N2O5
Molecular Weight398.46 g/mol
Exact Mass398.18
IUPAC NameN-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide
SMILESCC(C)(C)C(=O)NCCC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1
InChIInChI=1S/C22H26N2O5/c1-22(2,3)21(26)23-10-9-20(25)24-16-6-4-5-15(11-16)13-27-17-7-8-18-19(12-17)29-14-28-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,26)(H,24,25)
InChIKeyHRZBYYRNIXXSGJ-UHFFFAOYSA-N
XLogP3.49
TPSA85.89 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.46
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[3-[3-[(3-fluorophenyl)methoxy]anilino]-3-oxopropyl]-2,2-dimethylpropanamide
CID 55890536
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-pentylurea
CID 52641021
1-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-(3-methylbutyl)urea
CID 52641109
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-(cyclopropylmethylamino)acetamide;hydrochloride
CID 119729227
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-2-methyl-3-(methylamino)propanamide
CID 119729232
1,3-benzodioxol-5-yl 3-(2,2-dimethylpropanoylamino)propanoate
CID 24630531
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxybenzamide
CID 55804746
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-3-methoxypropanamide
CID 120986488
2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]pentanamide
CID 119292475
(2S)-2-amino-N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]-4-methylsulfanylbutanamide
CID 119292469
N-[3-(3-methoxyanilino)-3-oxopropyl]-2,2-dimethylpropanamide
CID 18154986
N-[3-(1,3-benzodioxol-5-yloxymethyl)phenyl]morpholine-2-carboxamide
CID 119729240

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The IUPAC name of N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide (CID 55804995) is N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide.
What is the SMILES notation for N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The canonical SMILES for N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide is CC(C)(C)C(=O)NCCC(=O)Nc1cccc(COc2ccc3c(c2)OCO3)c1.
What is the InChIKey of N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
The InChIKey is HRZBYYRNIXXSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N2O5/c1-22(2,3)21(26)23-10-9-20(25)24-16-6-4-5-15(11-16)13-27-17-7-8-18-19(12-17)29-14-28-18/h4-8,11-12H,9-10,13-14H2,1-3H3,(H,23,26)(H,24,25).
What are the key properties of N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide?
N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide has a molecular weight of 398.46 g/mol, XLogP of 3.49, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(1,3-benzodioxol-5-yloxymethyl)anilino]-3-oxopropyl]-2,2-dimethylpropanamide is sourced from PubChem (CID 55804995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).