3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide

C22H27N3O — CID 144610995

IUPAC3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide
SMILESCCCCC(C)(CC)CC(=O)Nc1cc2cccnc2c2ncccc12
InChIInChI=1S/C22H27N3O/c1-4-6-11-22(3,5-2)15-19(26)25-18-14-16-9-7-12-23-20(16)21-17(18)10-8-13-24-21/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,25,26)
InChIKeyOWSWMKSQAKGJID-UHFFFAOYSA-N
MW349.48 g/mol
LogP5.72
Rot. Bonds7

About 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide

3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide (PubChem CID 144610995) has the molecular formula C22H27N3O and a molecular weight of 349.48 g/mol. Its IUPAC name is 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide.

Molecular Properties

Compound Name3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide
PubChem CID144610995
Molecular FormulaC22H27N3O
Molecular Weight349.48 g/mol
Exact Mass349.22
IUPAC Name3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide
SMILESCCCCC(C)(CC)CC(=O)Nc1cc2cccnc2c2ncccc12
InChIInChI=1S/C22H27N3O/c1-4-6-11-22(3,5-2)15-19(26)25-18-14-16-9-7-12-23-20(16)21-17(18)10-8-13-24-21/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,25,26)
InChIKeyOWSWMKSQAKGJID-UHFFFAOYSA-N
XLogP5.72
TPSA54.88 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500349.48
LogP ≤ 55.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

6-oxo-N-(1,10-phenanthrolin-5-yl)heptanamide
CID 20704834
ethane;5-oxo-5-(1,10-phenanthrolin-5-ylamino)pentanoic acid
CID 144761202
10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoic acid
CID 68544848
methyl 10-oxo-10-(1,10-phenanthrolin-5-ylamino)decanoate
CID 68545365
6-(4,4-diethyl-2,6-dioxocyclohexylidene)-6-hydroxy-3,3,5,5-tetramethyl-N-(1,10-phenanthrolin-5-yl)hexanamide
CID 143232858
N-benzo[h]quinolin-4-ylpentanamide
CID 46307999
4-(4,4-dimethyl-2,6-dioxocyclohexyl)-4-oxo-N-(1,10-phenanthrolin-5-yl)butanamide
CID 91324787
azanide;2-[bis[2-[carboxymethyl-[2-oxo-2-(1,10-phenanthrolin-5-ylamino)ethyl]amino]ethyl]amino]acetic acid;carbanide;gadolinium(3+);bis(iridium)
CID 171460074
N-quinolin-8-ylundecanamide
CID 3567928
4-amino-N-(1,10-phenanthrolin-5-yl)butanamide;4-N-(3-aminopropyl)-7-N-methyl-1,10-phenanthroline-4,7-dicarboxamide
CID 162227256
3,3-dimethyl-N-quinolin-5-ylbutanamide
CID 24654624
(2S)-N-(8-butoxyquinolin-5-yl)-2-ethoxy-2-methylhexanamide
CID 100776734

Frequently Asked Questions

What is the IUPAC name of 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide?
The IUPAC name of 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide (CID 144610995) is 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide.
What is the SMILES notation for 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide?
The canonical SMILES for 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide is CCCCC(C)(CC)CC(=O)Nc1cc2cccnc2c2ncccc12.
What is the InChIKey of 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide?
The InChIKey is OWSWMKSQAKGJID-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O/c1-4-6-11-22(3,5-2)15-19(26)25-18-14-16-9-7-12-23-20(16)21-17(18)10-8-13-24-21/h7-10,12-14H,4-6,11,15H2,1-3H3,(H,25,26).
What are the key properties of 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide?
3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide has a molecular weight of 349.48 g/mol, XLogP of 5.72, 7 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-3-methyl-N-(1,10-phenanthrolin-5-yl)heptanamide is sourced from PubChem (CID 144610995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).