N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

C15H22N2O — CID 108989142

IUPACN-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H22N2O/c1-2-3-6-10-16-15(18)17-11-9-13-7-4-5-8-14(13)12-17/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,16,18)
InChIKeyCRGJWPHJXATQDU-UHFFFAOYSA-N
MW246.35 g/mol
LogP2.94
Rot. Bonds4

About N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide

N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 108989142) has the molecular formula C15H22N2O and a molecular weight of 246.35 g/mol. Its IUPAC name is N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID108989142
Molecular FormulaC15H22N2O
Molecular Weight246.35 g/mol
Exact Mass246.17
IUPAC NameN-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H22N2O/c1-2-3-6-10-16-15(18)17-11-9-13-7-4-5-8-14(13)12-17/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,16,18)
InChIKeyCRGJWPHJXATQDU-UHFFFAOYSA-N
XLogP2.94
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.35
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(3,4-dihydro-1H-isoquinoline-2-carbonyl)-N-pentylbenzamide
CID 109055330
2-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoethyl]-1-octylguanidine
CID 111098129
(2S)-2-[3-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)propanoylamino]hexanoic acid
CID 120614459
N-(cyanomethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108864780
N-(3-butoxypropyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-oxoacetamide
CID 108506566
4-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)-2-hydroxybutanoic acid
CID 107838164
2-[2-(3,4-dihydro-1H-isoquinoline-2-carbonylamino)ethoxy]acetic acid
CID 79463816
N-[2-(2-chlorophenyl)ethyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 60595547
N-(2-cyclohexylethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108888580
ethyl 4-[[C-(3,4-dihydro-1H-isoquinolin-2-yl)-N-methylcarbonimidoyl]amino]butanoate
CID 110946890
N-[3-[1-aminopropan-2-yl(methyl)amino]-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-2-carboxamide;hydrochloride
CID 119581710
N-butyl-N-methyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 108989143

Frequently Asked Questions

What is the IUPAC name of N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 108989142) is N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCCCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is CRGJWPHJXATQDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H22N2O/c1-2-3-6-10-16-15(18)17-11-9-13-7-4-5-8-14(13)12-17/h4-5,7-8H,2-3,6,9-12H2,1H3,(H,16,18).
What are the key properties of N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 246.35 g/mol, XLogP of 2.94, 4 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 108989142), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).