N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide

C21H31N3O2 — CID 91919456

IUPACN-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide
SMILESCCC1(C(=O)NCCCN2CCCc3ccccc32)CCCCC(=O)N1
InChIInChI=1S/C21H31N3O2/c1-2-21(13-6-5-12-19(25)23-21)20(26)22-14-8-16-24-15-7-10-17-9-3-4-11-18(17)24/h3-4,9,11H,2,5-8,10,12-16H2,1H3,(H,22,26)(H,23,25)
InChIKeyYFTRQUHYGPKXNF-UHFFFAOYSA-N
MW357.50 g/mol
LogP2.78
Rot. Bonds6

About N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide

N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide (PubChem CID 91919456) has the molecular formula C21H31N3O2 and a molecular weight of 357.50 g/mol. Its IUPAC name is N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide.

Molecular Properties

Compound NameN-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide
PubChem CID91919456
Molecular FormulaC21H31N3O2
Molecular Weight357.50 g/mol
Exact Mass357.24
IUPAC NameN-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide
SMILESCCC1(C(=O)NCCCN2CCCc3ccccc32)CCCCC(=O)N1
InChIInChI=1S/C21H31N3O2/c1-2-21(13-6-5-12-19(25)23-21)20(26)22-14-8-16-24-15-7-10-17-9-3-4-11-18(17)24/h3-4,9,11H,2,5-8,10,12-16H2,1H3,(H,22,26)(H,23,25)
InChIKeyYFTRQUHYGPKXNF-UHFFFAOYSA-N
XLogP2.78
TPSA61.44 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.50
LogP ≤ 52.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-7-oxo-N-[3-(2-oxopyrrolidin-1-yl)propyl]azepane-2-carboxamide
CID 91908924
1-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]cyclohexane-1-carboxamide;dihydrochloride
CID 119851215
(2R)-N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)propanamide
CID 51495865
4-(3,4-dihydro-2H-quinolin-1-yl)-N-methylbutan-1-amine
CID 60840995
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(3,5-dimethylphenyl)urea
CID 23609343
1-heptyl-3,4-dihydro-2H-quinoline
CID 154324891
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(2-methoxyphenoxy)propanamide
CID 132655246
2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]propanamide
CID 61274113
1-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-3-(4-methylsulfonylphenyl)urea
CID 72864977
2-amino-N-[3-(2,3-dihydroindol-1-yl)propyl]-2-methylpropanamide
CID 61264292
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-1-methyl-3-propan-2-ylpyrazole-5-carboxamide
CID 46963655
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-(3,5-dimethylphenoxy)butanamide
CID 132657155

Frequently Asked Questions

What is the IUPAC name of N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide?
The IUPAC name of N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide (CID 91919456) is N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide.
What is the SMILES notation for N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide?
The canonical SMILES for N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide is CCC1(C(=O)NCCCN2CCCc3ccccc32)CCCCC(=O)N1.
What is the InChIKey of N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide?
The InChIKey is YFTRQUHYGPKXNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H31N3O2/c1-2-21(13-6-5-12-19(25)23-21)20(26)22-14-8-16-24-15-7-10-17-9-3-4-11-18(17)24/h3-4,9,11H,2,5-8,10,12-16H2,1H3,(H,22,26)(H,23,25).
What are the key properties of N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide?
N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide has a molecular weight of 357.50 g/mol, XLogP of 2.78, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(3,4-dihydro-2H-quinolin-1-yl)propyl]-2-ethyl-7-oxoazepane-2-carboxamide is sourced from PubChem (CID 91919456), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).