N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid

C24H29N3O7 — CID 171668708

IUPACN-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid
SMILESO=C(CNCc1ccc2c(c1)OCO2)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O3.C2H2O4/c26-22(15-23-14-17-9-10-20-21(13-17)28-16-27-20)24-18-7-3-4-8-19(18)25-11-5-1-2-6-12-25;3-1(4)2(5)6/h3-4,7-10,13,23H,1-2,5-6,11-12,14-16H2,(H,24,26);(H,3,4)(H,5,6)
InChIKeyZAFUTCGMMCYPNY-UHFFFAOYSA-N
MW471.51 g/mol
LogP2.68
Rot. Bonds6

About N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid

N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid (PubChem CID 171668708) has the molecular formula C24H29N3O7 and a molecular weight of 471.51 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid
PubChem CID171668708
Molecular FormulaC24H29N3O7
Molecular Weight471.51 g/mol
Exact Mass471.20
IUPAC NameN-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid
SMILESO=C(CNCc1ccc2c(c1)OCO2)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O
InChIInChI=1S/C22H27N3O3.C2H2O4/c26-22(15-23-14-17-9-10-20-21(13-17)28-16-27-20)24-18-7-3-4-8-19(18)25-11-5-1-2-6-12-25;3-1(4)2(5)6/h3-4,7-10,13,23H,1-2,5-6,11-12,14-16H2,(H,24,26);(H,3,4)(H,5,6)
InChIKeyZAFUTCGMMCYPNY-UHFFFAOYSA-N
XLogP2.68
TPSA137.43 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.51
LogP ≤ 52.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
2-(1,3-benzodioxol-5-ylmethylamino)-N-naphthalen-1-ylacetamide
CID 43816753
N-(1,3-benzodioxol-5-ylmethyl)-N'-(2-morpholin-4-ylphenyl)oxamide
CID 108508569
N-[2-(azepan-1-yl)phenyl]-2-(2-piperidin-1-ylethylamino)acetamide;oxalic acid
CID 175652876
3-(1,3-benzodioxol-5-yl)-N-(5-chloro-2-piperidin-1-ylphenyl)propanamide
CID 16574876
2-[(1,3-benzodioxol-5-ylmethylamino)methyl]prop-2-enoic acid
CID 103249774
2-(3-methylbutylamino)-N-(2-piperidin-1-ylphenyl)acetamide;oxalic acid
CID 171668727
2-(4-aminophenyl)-N-[2-(azepan-1-yl)phenyl]acetamide
CID 119842058
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
3-(1,3-benzodioxol-5-yl)-N-[2-(4-ethylpiperazin-1-yl)phenyl]propanamide
CID 18121767
2-(2,3-dihydro-1,4-benzodioxin-6-yl)-N-[2-(4-methylpiperazin-1-yl)phenyl]acetamide
CID 18189844
2-[(3-methylphenyl)methylamino]-N-(2-morpholin-4-ylphenyl)acetamide
CID 108996829

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid?
The IUPAC name of N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid (CID 171668708) is N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid.
What is the SMILES notation for N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid?
The canonical SMILES for N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid is O=C(CNCc1ccc2c(c1)OCO2)Nc1ccccc1N1CCCCCC1.O=C(O)C(=O)O.
What is the InChIKey of N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid?
The InChIKey is ZAFUTCGMMCYPNY-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O3.C2H2O4/c26-22(15-23-14-17-9-10-20-21(13-17)28-16-27-20)24-18-7-3-4-8-19(18)25-11-5-1-2-6-12-25;3-1(4)2(5)6/h3-4,7-10,13,23H,1-2,5-6,11-12,14-16H2,(H,24,26);(H,3,4)(H,5,6).
What are the key properties of N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid?
N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid has a molecular weight of 471.51 g/mol, XLogP of 2.68, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide;oxalic acid is sourced from PubChem (CID 171668708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).