2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride

C20H29ClFN3O2 — CID 120880965

IUPAC2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
SMILESCC(NC(=O)CC1CCCCC1)C(=O)Nc1ccc2c(c1F)CCNC2.Cl
InChIInChI=1S/C20H28FN3O2.ClH/c1-13(23-18(25)11-14-5-3-2-4-6-14)20(26)24-17-8-7-15-12-22-10-9-16(15)19(17)21;/h7-8,13-14,22H,2-6,9-12H2,1H3,(H,23,25)(H,24,26);1H
InChIKeyPVGHMLZHLKEQEB-UHFFFAOYSA-N
MW397.92 g/mol
LogP3.31
Rot. Bonds5

About 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride

2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride (PubChem CID 120880965) has the molecular formula C20H29ClFN3O2 and a molecular weight of 397.92 g/mol. Its IUPAC name is 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride.

Molecular Properties

Compound Name2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
PubChem CID120880965
Molecular FormulaC20H29ClFN3O2
Molecular Weight397.92 g/mol
Exact Mass397.19
IUPAC Name2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride
SMILESCC(NC(=O)CC1CCCCC1)C(=O)Nc1ccc2c(c1F)CCNC2.Cl
InChIInChI=1S/C20H28FN3O2.ClH/c1-13(23-18(25)11-14-5-3-2-4-6-14)20(26)24-17-8-7-15-12-22-10-9-16(15)19(17)21;/h7-8,13-14,22H,2-6,9-12H2,1H3,(H,23,25)(H,24,26);1H
InChIKeyPVGHMLZHLKEQEB-UHFFFAOYSA-N
XLogP3.31
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.92
LogP ≤ 53.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Analyze 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride with MolForge

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Related Compounds

N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methylcyclohexyl)acetamide;hydrochloride
CID 120882749
N-[2-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide;hydrochloride
CID 120883993
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylpropanamide;hydrochloride
CID 120883299
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methyl-2-phenylbutanamide;hydrochloride
CID 120883137
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(oxan-2-ylmethoxy)propanamide
CID 120883116
N-[2-[(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)amino]-2-oxoethyl]cyclohexanecarboxamide
CID 120883994
(2R)-2-(dimethylamino)-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-methylbutanamide
CID 120880934
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)cyclobutanecarboxamide;hydrochloride
CID 120883833
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-methylsulfonylacetamide;hydrochloride
CID 120884179
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-3-propan-2-yloxypropanamide
CID 120883744
N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)-2-(4-methoxyphenyl)propanamide;hydrochloride
CID 120883861
N-(5-amino-2-methylphenyl)-2-[(2-cyclohexylacetyl)amino]propanamide;hydrochloride
CID 120569096

Frequently Asked Questions

What is the IUPAC name of 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The IUPAC name of 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride (CID 120880965) is 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride.
What is the SMILES notation for 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The canonical SMILES for 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride is CC(NC(=O)CC1CCCCC1)C(=O)Nc1ccc2c(c1F)CCNC2.Cl.
What is the InChIKey of 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
The InChIKey is PVGHMLZHLKEQEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28FN3O2.ClH/c1-13(23-18(25)11-14-5-3-2-4-6-14)20(26)24-17-8-7-15-12-22-10-9-16(15)19(17)21;/h7-8,13-14,22H,2-6,9-12H2,1H3,(H,23,25)(H,24,26);1H.
What are the key properties of 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride?
2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride has a molecular weight of 397.92 g/mol, XLogP of 3.31, 5 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2-cyclohexylacetyl)amino]-N-(5-fluoro-1,2,3,4-tetrahydroisoquinolin-6-yl)propanamide;hydrochloride is sourced from PubChem (CID 120880965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).