2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide

C20H25N3O3 — CID 108998771

IUPAC2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H25N3O3/c1-3-23(4-2)17-8-6-16(7-9-17)22-20(24)13-21-12-15-5-10-18-19(11-15)26-14-25-18/h5-11,21H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyHWYUOINFQVUMDE-UHFFFAOYSA-N
MW355.44 g/mol
LogP2.99
Rot. Bonds8

About 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide

2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide (PubChem CID 108998771) has the molecular formula C20H25N3O3 and a molecular weight of 355.44 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
PubChem CID108998771
Molecular FormulaC20H25N3O3
Molecular Weight355.44 g/mol
Exact Mass355.19
IUPAC Name2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide
SMILESCCN(CC)c1ccc(NC(=O)CNCc2ccc3c(c2)OCO3)cc1
InChIInChI=1S/C20H25N3O3/c1-3-23(4-2)17-8-6-16(7-9-17)22-20(24)13-21-12-15-5-10-18-19(11-15)26-14-25-18/h5-11,21H,3-4,12-14H2,1-2H3,(H,22,24)
InChIKeyHWYUOINFQVUMDE-UHFFFAOYSA-N
XLogP2.99
TPSA62.83 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.44
LogP ≤ 52.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

N-[4-(azepan-1-yl)phenyl]-2-(1,3-benzodioxol-5-ylmethylamino)acetamide
CID 43816680
N'-(1,3-benzodioxol-5-yl)-N-[4-(diethylamino)phenyl]oxamide
CID 108530599
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N-[4-(diethylamino)phenyl]-2-(ethylamino)acetamide
CID 60641172
2-(1,3-benzodioxol-5-ylmethylamino)-N-(3-methoxyphenyl)acetamide
CID 108998752
N-(1,3-benzodioxol-5-yl)-2-(pyridin-4-ylmethylamino)acetamide
CID 108999711
2-(1,3-benzodioxol-5-ylmethylamino)-N-(4-morpholin-4-ylsulfonylphenyl)acetamide
CID 5169577
2-[N-acetyl-4-(diethylamino)anilino]-N-(1,3-benzodioxol-5-ylmethyl)acetamide
CID 113176854
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
2-(1,3-benzodioxol-5-ylmethylamino)-N-(2,6-difluorophenyl)acetamide
CID 108998808
N-(1,3-benzodioxol-5-yl)-N'-[4-(diethylamino)-2-methylphenyl]propanediamide
CID 108956695
3-(1,3-benzodioxol-5-ylmethylamino)-N-(3,5-dimethylphenyl)propanamide
CID 109022776

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide?
The IUPAC name of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide (CID 108998771) is 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide.
What is the SMILES notation for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide?
The canonical SMILES for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide is CCN(CC)c1ccc(NC(=O)CNCc2ccc3c(c2)OCO3)cc1.
What is the InChIKey of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide?
The InChIKey is HWYUOINFQVUMDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H25N3O3/c1-3-23(4-2)17-8-6-16(7-9-17)22-20(24)13-21-12-15-5-10-18-19(11-15)26-14-25-18/h5-11,21H,3-4,12-14H2,1-2H3,(H,22,24).
What are the key properties of 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide?
2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide has a molecular weight of 355.44 g/mol, XLogP of 2.99, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-ylmethylamino)-N-[4-(diethylamino)phenyl]acetamide is sourced from PubChem (CID 108998771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).