N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

C22H31Cl2N3O2 — CID 119841209

IUPACN-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCCN(CC)CCOc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-3-25(4-2)13-14-27-20-11-9-19(10-12-20)24-22(26)21-15-17-7-5-6-8-18(17)16-23-21;;/h5-12,21,23H,3-4,13-16H2,1-2H3,(H,24,26);2*1H
InChIKeyJQDYTBRSBGKHGA-UHFFFAOYSA-N
MW440.42 g/mol
LogP3.90
Rot. Bonds8

About N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride

N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (PubChem CID 119841209) has the molecular formula C22H31Cl2N3O2 and a molecular weight of 440.42 g/mol. Its IUPAC name is N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.

Molecular Properties

Compound NameN-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
PubChem CID119841209
Molecular FormulaC22H31Cl2N3O2
Molecular Weight440.42 g/mol
Exact Mass439.18
IUPAC NameN-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride
SMILESCCN(CC)CCOc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1.Cl.Cl
InChIInChI=1S/C22H29N3O2.2ClH/c1-3-25(4-2)13-14-27-20-11-9-19(10-12-20)24-22(26)21-15-17-7-5-6-8-18(17)16-23-21;;/h5-12,21,23H,3-4,13-16H2,1-2H3,(H,24,26);2*1H
InChIKeyJQDYTBRSBGKHGA-UHFFFAOYSA-N
XLogP3.90
TPSA53.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.42
LogP ≤ 53.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119841210
N-[4-(propanoylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119296176
N-[4-(ethylsulfonylamino)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119282551
N-(4-propan-2-ylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 75063801
N-(4-methylsulfanylphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 24692281
N-[2-(4-methoxyphenoxy)ethyl]-N-methyl-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119271069
N-[4-(2-hydroxycyclohexyl)oxyphenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119329352
N-[4-(2-hydroxyethyl)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119279684
N-(3-chloro-4-ethoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;hydrochloride
CID 119285022
N-[3-(2-fluoroethoxy)phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 126775656
N-(3-ethoxy-4-methoxyphenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 119286177
(3S)-N-(4-nitrophenyl)-1,2,3,4-tetrahydroisoquinoline-3-carboxamide
CID 164829714

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The IUPAC name of N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride (CID 119841209) is N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride.
What is the SMILES notation for N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The canonical SMILES for N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is CCN(CC)CCOc1ccc(NC(=O)C2Cc3ccccc3CN2)cc1.Cl.Cl.
What is the InChIKey of N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
The InChIKey is JQDYTBRSBGKHGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O2.2ClH/c1-3-25(4-2)13-14-27-20-11-9-19(10-12-20)24-22(26)21-15-17-7-5-6-8-18(17)16-23-21;;/h5-12,21,23H,3-4,13-16H2,1-2H3,(H,24,26);2*1H.
What are the key properties of N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride?
N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride has a molecular weight of 440.42 g/mol, XLogP of 3.90, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-(diethylamino)ethoxy]phenyl]-1,2,3,4-tetrahydroisoquinoline-3-carboxamide;dihydrochloride is sourced from PubChem (CID 119841209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).