N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

C17H16Cl2N2O2 — CID 108881016

IUPACN-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCOc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H16Cl2N2O2/c18-14-5-6-16(15(19)9-14)23-11-20-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22)
InChIKeyCCAIXEAUJNBRKG-UHFFFAOYSA-N
MW351.23 g/mol
LogP4.10
Rot. Bonds3

About N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108881016) has the molecular formula C17H16Cl2N2O2 and a molecular weight of 351.23 g/mol. Its IUPAC name is N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108881016
Molecular FormulaC17H16Cl2N2O2
Molecular Weight351.23 g/mol
Exact Mass350.06
IUPAC NameN-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESO=C(NCOc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1
InChIInChI=1S/C17H16Cl2N2O2/c18-14-5-6-16(15(19)9-14)23-11-20-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22)
InChIKeyCCAIXEAUJNBRKG-UHFFFAOYSA-N
XLogP4.10
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.23
LogP ≤ 54.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(2,4-dichlorophenoxy)methyl]piperidine-1-carboxamide
CID 108880950
[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl] (2R)-2-(2,4-dichlorophenoxy)propanoate
CID 2357968
N-[3-chloro-4-(pyridin-2-ylmethoxy)phenyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60600808
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-(4-chlorophenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 846926
N-(5-chloro-2,4-dimethoxyphenyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 23934669
4-[(6-chloro-3,4-dihydro-1H-isoquinoline-2-carbonyl)amino]butanoic acid
CID 122022690
N-[2-(2,4,5-trimethylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 112974432
2-(2,5-dichlorophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 2536495
N-[2-(3-methylphenoxy)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 41253166
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
2-(2,4-dichlorophenoxy)-N-[(E)-[2-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-3-methyl-6,7-dihydro-5H-1-benzofuran-4-ylidene]amino]acetamide
CID 19160342

Frequently Asked Questions

What is the IUPAC name of N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108881016) is N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is O=C(NCOc1ccc(Cl)cc1Cl)N1CCc2ccccc2C1.
What is the InChIKey of N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CCAIXEAUJNBRKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16Cl2N2O2/c18-14-5-6-16(15(19)9-14)23-11-20-17(22)21-8-7-12-3-1-2-4-13(12)10-21/h1-6,9H,7-8,10-11H2,(H,20,22).
What are the key properties of N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 351.23 g/mol, XLogP of 4.10, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2,4-dichlorophenoxy)methyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108881016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).