N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide

C19H26IN3O — CID 88876213

IUPACN-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C2NC3C=IC=CC3C=C2CC=C1
InChIInChI=1S/C19H26IN3O/c1-3-23(4-2)11-10-21-19(24)16-7-5-6-15-12-14-8-9-20-13-17(14)22-18(15)16/h5,7-9,12-14,17,22H,3-4,6,10-11H2,1-2H3,(H,21,24)
InChIKeyMTUPUEAFVMNKGU-UHFFFAOYSA-N
MW439.34 g/mol
LogP2.47
Rot. Bonds6

About N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide

N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide (PubChem CID 88876213) has the molecular formula C19H26IN3O and a molecular weight of 439.34 g/mol. Its IUPAC name is N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide.

Molecular Properties

Compound NameN-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide
PubChem CID88876213
Molecular FormulaC19H26IN3O
Molecular Weight439.34 g/mol
Exact Mass439.11
IUPAC NameN-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide
SMILESCCN(CC)CCNC(=O)C1=C2NC3C=IC=CC3C=C2CC=C1
InChIInChI=1S/C19H26IN3O/c1-3-23(4-2)11-10-21-19(24)16-7-5-6-15-12-14-8-9-20-13-17(14)22-18(15)16/h5,7-9,12-14,17,22H,3-4,6,10-11H2,1-2H3,(H,21,24)
InChIKeyMTUPUEAFVMNKGU-UHFFFAOYSA-N
XLogP2.47
TPSA44.37 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.34
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide?
The IUPAC name of N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide (CID 88876213) is N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide.
What is the SMILES notation for N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide?
The canonical SMILES for N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide is CCN(CC)CCNC(=O)C1=C2NC3C=IC=CC3C=C2CC=C1.
What is the InChIKey of N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide?
The InChIKey is MTUPUEAFVMNKGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26IN3O/c1-3-23(4-2)11-10-21-19(24)16-7-5-6-15-12-14-8-9-20-13-17(14)22-18(15)16/h5,7-9,12-14,17,22H,3-4,6,10-11H2,1-2H3,(H,21,24).
What are the key properties of N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide?
N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide has a molecular weight of 439.34 g/mol, XLogP of 2.47, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(diethylamino)ethyl]-5λ3-ioda-2-azatricyclo[8.4.0.03,8]tetradeca-1(14),4,6,9,12-pentaene-14-carboxamide is sourced from PubChem (CID 88876213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).