N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide

C21H32N2O2 — CID 123601035

IUPACN-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide
SMILESCCCC(C=O)CC=CC1=CCC2C(=C1)C(NC=O)CC(C)N2CC
InChIInChI=1S/C21H32N2O2/c1-4-7-18(14-24)9-6-8-17-10-11-21-19(13-17)20(22-15-25)12-16(3)23(21)5-2/h6,8,10,13-16,18,20-21H,4-5,7,9,11-12H2,1-3H3,(H,22,25)
InChIKeyLMJFSTWOZCLFEB-UHFFFAOYSA-N
MW344.50 g/mol
LogP3.40
Rot. Bonds9

About N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide

N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide (PubChem CID 123601035) has the molecular formula C21H32N2O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide.

Molecular Properties

Compound NameN-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide
PubChem CID123601035
Molecular FormulaC21H32N2O2
Molecular Weight344.50 g/mol
Exact Mass344.25
IUPAC NameN-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide
SMILESCCCC(C=O)CC=CC1=CCC2C(=C1)C(NC=O)CC(C)N2CC
InChIInChI=1S/C21H32N2O2/c1-4-7-18(14-24)9-6-8-17-10-11-21-19(13-17)20(22-15-25)12-16(3)23(21)5-2/h6,8,10,13-16,18,20-21H,4-5,7,9,11-12H2,1-3H3,(H,22,25)
InChIKeyLMJFSTWOZCLFEB-UHFFFAOYSA-N
XLogP3.40
TPSA49.41 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.50
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide?
The IUPAC name of N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide (CID 123601035) is N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide.
What is the SMILES notation for N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide?
The canonical SMILES for N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide is CCCC(C=O)CC=CC1=CCC2C(=C1)C(NC=O)CC(C)N2CC.
What is the InChIKey of N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide?
The InChIKey is LMJFSTWOZCLFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H32N2O2/c1-4-7-18(14-24)9-6-8-17-10-11-21-19(13-17)20(22-15-25)12-16(3)23(21)5-2/h6,8,10,13-16,18,20-21H,4-5,7,9,11-12H2,1-3H3,(H,22,25).
What are the key properties of N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide?
N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide has a molecular weight of 344.50 g/mol, XLogP of 3.40, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-ethyl-6-(4-formylhept-1-enyl)-2-methyl-3,4,8,8a-tetrahydro-2H-quinolin-4-yl]formamide is sourced from PubChem (CID 123601035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).