7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

C17H21ClN4O5 — CID 154373294

IUPAC7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CC2CN(C(=O)O)CC(C1)N2
InChIInChI=1S/C17H21ClN4O5/c1-10(23)19-14-4-11(18)2-3-15(14)27-9-16(24)21-5-12-7-22(17(25)26)8-13(6-21)20-12/h2-4,12-13,20H,5-9H2,1H3,(H,19,23)(H,25,26)
InChIKeyKQNOLQZUQNLPLU-UHFFFAOYSA-N
MW396.83 g/mol
LogP0.84
Rot. Bonds4

About 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid

7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (PubChem CID 154373294) has the molecular formula C17H21ClN4O5 and a molecular weight of 396.83 g/mol. Its IUPAC name is 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.

Molecular Properties

Compound Name7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
PubChem CID154373294
Molecular FormulaC17H21ClN4O5
Molecular Weight396.83 g/mol
Exact Mass396.12
IUPAC Name7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid
SMILESCC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CC2CN(C(=O)O)CC(C1)N2
InChIInChI=1S/C17H21ClN4O5/c1-10(23)19-14-4-11(18)2-3-15(14)27-9-16(24)21-5-12-7-22(17(25)26)8-13(6-21)20-12/h2-4,12-13,20H,5-9H2,1H3,(H,19,23)(H,25,26)
InChIKeyKQNOLQZUQNLPLU-UHFFFAOYSA-N
XLogP0.84
TPSA111.21 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.83
LogP ≤ 50.84
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid with MolForge

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Related Compounds

2-(2-acetamido-4-chlorophenoxy)acetic acid
CID 59772130
tert-butyl 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-9-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylate
CID 69367903
N-[5-chloro-2-[2-[3-[(4-fluorophenyl)methyl]-3,7,9-triazabicyclo[3.3.1]nonan-9-yl]-2-oxoethoxy]phenyl]acetamide
CID 58946895
N-[5-chloro-2-[2-[4-[(4-fluorophenyl)methyl]-2-methylpiperazin-1-yl]-2-oxoethoxy]phenyl]acetamide
CID 22263865
2-(4-chloro-2-methylphenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79403806
[2-[2-(4-benzylpiperidin-1-yl)-2-oxoethoxy]-5-chlorophenyl]urea
CID 11675741
1-[2-(2,4-dichlorophenoxy)acetyl]-4-methylpyrrolidine-3-carboxylic acid
CID 63721708
2-(2-bromo-4-chlorophenoxy)-1-[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]ethanone
CID 79411195
1-[(3S,4S)-3,4-bis(hydroxymethyl)pyrrolidin-1-yl]-2-(2,4-dichlorophenoxy)ethanone
CID 155952715
2-(4-chloro-2-methylphenoxy)-1-[(3S,5S)-3,5-dimethylpiperidin-1-yl]ethanone
CID 897056
2-(2-chloro-4-fluorophenoxy)-1-(3,9-diazabicyclo[4.2.1]nonan-3-yl)ethanone
CID 119634926
N-[2-[2-[(2S,6S)-2,6-dimethylmorpholin-4-yl]-2-oxoethoxy]phenyl]acetamide
CID 7867396

Frequently Asked Questions

What is the IUPAC name of 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The IUPAC name of 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid (CID 154373294) is 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid.
What is the SMILES notation for 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The canonical SMILES for 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is CC(=O)Nc1cc(Cl)ccc1OCC(=O)N1CC2CN(C(=O)O)CC(C1)N2.
What is the InChIKey of 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
The InChIKey is KQNOLQZUQNLPLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21ClN4O5/c1-10(23)19-14-4-11(18)2-3-15(14)27-9-16(24)21-5-12-7-22(17(25)26)8-13(6-21)20-12/h2-4,12-13,20H,5-9H2,1H3,(H,19,23)(H,25,26).
What are the key properties of 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid?
7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid has a molecular weight of 396.83 g/mol, XLogP of 0.84, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(2-acetamido-4-chlorophenoxy)acetyl]-3,7,9-triazabicyclo[3.3.1]nonane-3-carboxylic acid is sourced from PubChem (CID 154373294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).