N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

C16H15IN2O — CID 43124629

IUPACN-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(I)c1)C1Cc2ccccc2CN1
InChIInChI=1S/C16H15IN2O/c17-13-6-3-7-14(9-13)19-16(20)15-8-11-4-1-2-5-12(11)10-18-15/h1-7,9,15,18H,8,10H2,(H,19,20)
InChIKeyDTBSWALWUBAWCR-UHFFFAOYSA-N
MW378.21 g/mol
LogP2.94
Rot. Bonds2

About N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide

N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (PubChem CID 43124629) has the molecular formula C16H15IN2O and a molecular weight of 378.21 g/mol. Its IUPAC name is N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.

Molecular Properties

Compound NameN-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
PubChem CID43124629
Molecular FormulaC16H15IN2O
Molecular Weight378.21 g/mol
Exact Mass378.02
IUPAC NameN-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
SMILESO=C(Nc1cccc(I)c1)C1Cc2ccccc2CN1
InChIInChI=1S/C16H15IN2O/c17-13-6-3-7-14(9-13)19-16(20)15-8-11-4-1-2-5-12(11)10-18-15/h1-7,9,15,18H,8,10H2,(H,19,20)
InChIKeyDTBSWALWUBAWCR-UHFFFAOYSA-N
XLogP2.94
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.21
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3S)-N-(3-iodo-4-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896209
(3S)-N-(4-fluoro-3-methylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 104896468
(3R)-N-(3-pyrazol-1-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 131935601
N-[3-(2-fluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 126775656
N-[3-(diethylcarbamoyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119269057
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
N-(2,6-dibromophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 107599706
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176
4-hydroxy-N-(3-iodophenyl)pyrrolidine-2-carboxamide
CID 43124625

Frequently Asked Questions

What is the IUPAC name of N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The IUPAC name of N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide (CID 43124629) is N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide.
What is the SMILES notation for N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The canonical SMILES for N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is O=C(Nc1cccc(I)c1)C1Cc2ccccc2CN1.
What is the InChIKey of N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
The InChIKey is DTBSWALWUBAWCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15IN2O/c17-13-6-3-7-14(9-13)19-16(20)15-8-11-4-1-2-5-12(11)10-18-15/h1-7,9,15,18H,8,10H2,(H,19,20).
What are the key properties of N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide?
N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide has a molecular weight of 378.21 g/mol, XLogP of 2.94, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-iodophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide is sourced from PubChem (CID 43124629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).