N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide

C19H17ClN2O2 — CID 86717712

IUPACN-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1)c1cnc(Cl)c2ccc(OC)cc12
InChIInChI=1S/C19H17ClN2O2/c1-3-22(19(23)13-7-5-4-6-8-13)17-12-21-18(20)15-10-9-14(24-2)11-16(15)17/h4-12H,3H2,1-2H3
InChIKeyCAZIOOZSESMRQQ-UHFFFAOYSA-N
MW340.81 g/mol
LogP4.56
Rot. Bonds4

About N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide

N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide (PubChem CID 86717712) has the molecular formula C19H17ClN2O2 and a molecular weight of 340.81 g/mol. Its IUPAC name is N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide.

Molecular Properties

Compound NameN-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide
PubChem CID86717712
Molecular FormulaC19H17ClN2O2
Molecular Weight340.81 g/mol
Exact Mass340.10
IUPAC NameN-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide
SMILESCCN(C(=O)c1ccccc1)c1cnc(Cl)c2ccc(OC)cc12
InChIInChI=1S/C19H17ClN2O2/c1-3-22(19(23)13-7-5-4-6-8-13)17-12-21-18(20)15-10-9-14(24-2)11-16(15)17/h4-12H,3H2,1-2H3
InChIKeyCAZIOOZSESMRQQ-UHFFFAOYSA-N
XLogP4.56
TPSA42.43 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.81
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide?
The IUPAC name of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide (CID 86717712) is N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide.
What is the SMILES notation for N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide?
The canonical SMILES for N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide is CCN(C(=O)c1ccccc1)c1cnc(Cl)c2ccc(OC)cc12.
What is the InChIKey of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide?
The InChIKey is CAZIOOZSESMRQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17ClN2O2/c1-3-22(19(23)13-7-5-4-6-8-13)17-12-21-18(20)15-10-9-14(24-2)11-16(15)17/h4-12H,3H2,1-2H3.
What are the key properties of N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide?
N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide has a molecular weight of 340.81 g/mol, XLogP of 4.56, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-chloro-6-methoxyisoquinolin-4-yl)-N-ethylbenzamide is sourced from PubChem (CID 86717712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).