2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide

C24H28Cl2N2O2 — CID 14476633

IUPAC2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide
SMILESCN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CCC[C@H]1N1CCCC1
InChIInChI=1S/C24H28Cl2N2O2/c1-27(23(29)16-30-18-11-12-20(25)21(26)15-18)24-19-9-3-2-7-17(19)8-6-10-22(24)28-13-4-5-14-28/h2-3,7,9,11-12,15,22,24H,4-6,8,10,13-14,16H2,1H3/t22-,24-/m1/s1
InChIKeyZUEBGHSUKBXVQT-ISKFKSNPSA-N
MW447.41 g/mol
LogP5.37
Rot. Bonds5

About 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide

2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide (PubChem CID 14476633) has the molecular formula C24H28Cl2N2O2 and a molecular weight of 447.41 g/mol. Its IUPAC name is 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide.

Molecular Properties

Compound Name2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide
PubChem CID14476633
Molecular FormulaC24H28Cl2N2O2
Molecular Weight447.41 g/mol
Exact Mass446.15
IUPAC Name2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide
SMILESCN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CCC[C@H]1N1CCCC1
InChIInChI=1S/C24H28Cl2N2O2/c1-27(23(29)16-30-18-11-12-20(25)21(26)15-18)24-19-9-3-2-7-17(19)8-6-10-22(24)28-13-4-5-14-28/h2-3,7,9,11-12,15,22,24H,4-6,8,10,13-14,16H2,1H3/t22-,24-/m1/s1
InChIKeyZUEBGHSUKBXVQT-ISKFKSNPSA-N
XLogP5.37
TPSA32.78 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500447.41
LogP ≤ 55.37
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
The IUPAC name of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide (CID 14476633) is 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide.
What is the SMILES notation for 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
The canonical SMILES for 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide is CN(C(=O)COc1ccc(Cl)c(Cl)c1)[C@@H]1c2ccccc2CCC[C@H]1N1CCCC1.
What is the InChIKey of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
The InChIKey is ZUEBGHSUKBXVQT-ISKFKSNPSA-N. The full InChI is InChI=1S/C24H28Cl2N2O2/c1-27(23(29)16-30-18-11-12-20(25)21(26)15-18)24-19-9-3-2-7-17(19)8-6-10-22(24)28-13-4-5-14-28/h2-3,7,9,11-12,15,22,24H,4-6,8,10,13-14,16H2,1H3/t22-,24-/m1/s1.
What are the key properties of 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide?
2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide has a molecular weight of 447.41 g/mol, XLogP of 5.37, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,4-dichlorophenoxy)-N-methyl-N-[(5R,6R)-6-pyrrolidin-1-yl-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]acetamide is sourced from PubChem (CID 14476633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).