N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

C15H16N4O5 — CID 94178882

IUPACN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H16N4O5/c1-10-16-7-15(19(21)22)18(10)8-14(20)17-6-11-9-23-12-4-2-3-5-13(12)24-11/h2-5,7,11H,6,8-9H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyCJQJMLFYFMTXPM-NSHDSACASA-N
MW332.32 g/mol
LogP1.06
Rot. Bonds5

About N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide

N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (PubChem CID 94178882) has the molecular formula C15H16N4O5 and a molecular weight of 332.32 g/mol. Its IUPAC name is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.

Molecular Properties

Compound NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
PubChem CID94178882
Molecular FormulaC15H16N4O5
Molecular Weight332.32 g/mol
Exact Mass332.11
IUPAC NameN-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide
SMILESCc1ncc([N+](=O)[O-])n1CC(=O)NC[C@H]1COc2ccccc2O1
InChIInChI=1S/C15H16N4O5/c1-10-16-7-15(19(21)22)18(10)8-14(20)17-6-11-9-23-12-4-2-3-5-13(12)24-11/h2-5,7,11H,6,8-9H2,1H3,(H,17,20)/t11-/m0/s1
InChIKeyCJQJMLFYFMTXPM-NSHDSACASA-N
XLogP1.06
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.32
LogP ≤ 51.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-nitroacetamide
CID 108814523
2-(4-bromo-3-nitropyrazol-1-yl)-N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)acetamide
CID 55875056
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]propanamide
CID 7334544
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 5185790
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 6938717
N-[[(3R)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-methyl-2-nitrobenzamide
CID 7924835
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-(methylamino)acetamide
CID 60686684
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(4-methyl-1-oxophthalazin-2-yl)acetamide
CID 29417051
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-3-(2-nitroanilino)propanamide
CID 51537803
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[[5-(2-methylphenyl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 17435872
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(8-methyl-4-oxoquinazolin-3-yl)acetamide
CID 41200792
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-[3-(3-methylphenyl)-5-sulfanylidene-1H-1,2,4-triazol-4-yl]acetamide
CID 51230514

Frequently Asked Questions

What is the IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The IUPAC name of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide (CID 94178882) is N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide.
What is the SMILES notation for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The canonical SMILES for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is Cc1ncc([N+](=O)[O-])n1CC(=O)NC[C@H]1COc2ccccc2O1.
What is the InChIKey of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
The InChIKey is CJQJMLFYFMTXPM-NSHDSACASA-N. The full InChI is InChI=1S/C15H16N4O5/c1-10-16-7-15(19(21)22)18(10)8-14(20)17-6-11-9-23-12-4-2-3-5-13(12)24-11/h2-5,7,11H,6,8-9H2,1H3,(H,17,20)/t11-/m0/s1.
What are the key properties of N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide?
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide has a molecular weight of 332.32 g/mol, XLogP of 1.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-2-(2-methyl-5-nitroimidazol-1-yl)acetamide is sourced from PubChem (CID 94178882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).