2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide

C19H26N2O2 — CID 169001167

IUPAC2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide
SMILESCNCCN(C)C(=O)C(=O)C1=CCC(C)[C@H](C)c2ccccc21
InChIInChI=1S/C19H26N2O2/c1-13-9-10-17(16-8-6-5-7-15(16)14(13)2)18(22)19(23)21(4)12-11-20-3/h5-8,10,13-14,20H,9,11-12H2,1-4H3/t13?,14-/m0/s1
InChIKeyMKSCTDPNDJKJOK-KZUDCZAMSA-N
MW314.43 g/mol
LogP2.46
Rot. Bonds5

About 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide

2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide (PubChem CID 169001167) has the molecular formula C19H26N2O2 and a molecular weight of 314.43 g/mol. Its IUPAC name is 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide.

Molecular Properties

Compound Name2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide
PubChem CID169001167
Molecular FormulaC19H26N2O2
Molecular Weight314.43 g/mol
Exact Mass314.20
IUPAC Name2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide
SMILESCNCCN(C)C(=O)C(=O)C1=CCC(C)[C@H](C)c2ccccc21
InChIInChI=1S/C19H26N2O2/c1-13-9-10-17(16-8-6-5-7-15(16)14(13)2)18(22)19(23)21(4)12-11-20-3/h5-8,10,13-14,20H,9,11-12H2,1-4H3/t13?,14-/m0/s1
InChIKeyMKSCTDPNDJKJOK-KZUDCZAMSA-N
XLogP2.46
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.43
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide?
The IUPAC name of 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide (CID 169001167) is 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide.
What is the SMILES notation for 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide?
The canonical SMILES for 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide is CNCCN(C)C(=O)C(=O)C1=CCC(C)[C@H](C)c2ccccc21.
What is the InChIKey of 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide?
The InChIKey is MKSCTDPNDJKJOK-KZUDCZAMSA-N. The full InChI is InChI=1S/C19H26N2O2/c1-13-9-10-17(16-8-6-5-7-15(16)14(13)2)18(22)19(23)21(4)12-11-20-3/h5-8,10,13-14,20H,9,11-12H2,1-4H3/t13?,14-/m0/s1.
What are the key properties of 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide?
2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide has a molecular weight of 314.43 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5S)-5,6-dimethyl-6,7-dihydro-5H-benzo[7]annulen-9-yl]-N-methyl-N-[2-(methylamino)ethyl]-2-oxoacetamide is sourced from PubChem (CID 169001167), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).