5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

C12H15ClN2O — CID 67984164

IUPAC5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCN1CCc2c(Cl)cccc2C1C(N)=O
InChIInChI=1S/C12H15ClN2O/c1-2-15-7-6-8-9(11(15)12(14)16)4-3-5-10(8)13/h3-5,11H,2,6-7H2,1H3,(H2,14,16)
InChIKeyDJDSBGMLJQZRPR-UHFFFAOYSA-N
MW238.72 g/mol
LogP1.74
Rot. Bonds2

About 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide

5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (PubChem CID 67984164) has the molecular formula C12H15ClN2O and a molecular weight of 238.72 g/mol. Its IUPAC name is 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.

Molecular Properties

Compound Name5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
PubChem CID67984164
Molecular FormulaC12H15ClN2O
Molecular Weight238.72 g/mol
Exact Mass238.09
IUPAC Name5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide
SMILESCCN1CCc2c(Cl)cccc2C1C(N)=O
InChIInChI=1S/C12H15ClN2O/c1-2-15-7-6-8-9(11(15)12(14)16)4-3-5-10(8)13/h3-5,11H,2,6-7H2,1H3,(H2,14,16)
InChIKeyDJDSBGMLJQZRPR-UHFFFAOYSA-N
XLogP1.74
TPSA46.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.72
LogP ≤ 51.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The IUPAC name of 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide (CID 67984164) is 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide.
What is the SMILES notation for 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The canonical SMILES for 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is CCN1CCc2c(Cl)cccc2C1C(N)=O.
What is the InChIKey of 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
The InChIKey is DJDSBGMLJQZRPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O/c1-2-15-7-6-8-9(11(15)12(14)16)4-3-5-10(8)13/h3-5,11H,2,6-7H2,1H3,(H2,14,16).
What are the key properties of 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide?
5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide has a molecular weight of 238.72 g/mol, XLogP of 1.74, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-ethyl-3,4-dihydro-1H-isoquinoline-1-carboxamide is sourced from PubChem (CID 67984164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).