N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide

C21H25N3O4 — CID 57212511

IUPACN-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNCC2COc3ccc(NC(C)=O)cc3O2)cc1
InChIInChI=1S/C21H25N3O4/c1-14(25)23-17-5-3-16(4-6-17)9-10-22-12-19-13-27-20-8-7-18(24-15(2)26)11-21(20)28-19/h3-8,11,19,22H,9-10,12-13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAQGSNELMYICMQX-UHFFFAOYSA-N
MW383.45 g/mol
LogP2.58
Rot. Bonds7

About N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide

N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide (PubChem CID 57212511) has the molecular formula C21H25N3O4 and a molecular weight of 383.45 g/mol. Its IUPAC name is N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide
PubChem CID57212511
Molecular FormulaC21H25N3O4
Molecular Weight383.45 g/mol
Exact Mass383.18
IUPAC NameN-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(CCNCC2COc3ccc(NC(C)=O)cc3O2)cc1
InChIInChI=1S/C21H25N3O4/c1-14(25)23-17-5-3-16(4-6-17)9-10-22-12-19-13-27-20-8-7-18(24-15(2)26)11-21(20)28-19/h3-8,11,19,22H,9-10,12-13H2,1-2H3,(H,23,25)(H,24,26)
InChIKeyAQGSNELMYICMQX-UHFFFAOYSA-N
XLogP2.58
TPSA88.69 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.45
LogP ≤ 52.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-phenylethanamine;oxalic acid
CID 2850688
N-[4-[(1,3-benzodioxol-5-ylmethylamino)methyl]phenyl]acetamide
CID 17462314
N'-(4-butylphenyl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)oxamide
CID 108502535
2-(4-acetamidophenyl)sulfanyl-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 18171468
dimethyl (E)-2-[[3-(methoxymethyl)-2,3-dihydro-1,4-benzodioxin-6-yl]amino]but-2-enedioate
CID 168568423
N-(4-acetamido-3-methylphenyl)-3-[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]propanamide
CID 27378887
N-(4-acetamidophenyl)-2-(1,3-benzodioxol-5-yl)acetamide
CID 110767424
N-[4-[(2-pyridin-4-ylethylamino)methyl]phenyl]acetamide
CID 60914057
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-4-phenylbutan-1-amine
CID 3807074
1-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(3,4-dimethylphenyl)thiourea
CID 7944357
N'-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-N-(2-phenylethyl)oxamide
CID 6593594
1-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-3-(2-phenylethyl)urea
CID 51290930

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide?
The IUPAC name of N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide (CID 57212511) is N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide?
The canonical SMILES for N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide is CC(=O)Nc1ccc(CCNCC2COc3ccc(NC(C)=O)cc3O2)cc1.
What is the InChIKey of N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide?
The InChIKey is AQGSNELMYICMQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3O4/c1-14(25)23-17-5-3-16(4-6-17)9-10-22-12-19-13-27-20-8-7-18(24-15(2)26)11-21(20)28-19/h3-8,11,19,22H,9-10,12-13H2,1-2H3,(H,23,25)(H,24,26).
What are the key properties of N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide?
N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide has a molecular weight of 383.45 g/mol, XLogP of 2.58, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(6-acetamido-2,3-dihydro-1,4-benzodioxin-3-yl)methylamino]ethyl]phenyl]acetamide is sourced from PubChem (CID 57212511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).