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

C14H20N2O — CID 2900185

IUPACN-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-2-3-9-15-14(17)16-10-8-12-6-4-5-7-13(12)11-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)
InChIKeyMPGHTXLKWNDCHB-UHFFFAOYSA-N
MW232.33 g/mol
LogP2.55
Rot. Bonds3

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

N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (PubChem CID 2900185) has the molecular formula C14H20N2O and a molecular weight of 232.33 g/mol. Its IUPAC name is N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.

Molecular Properties

Compound NameN-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
PubChem CID2900185
Molecular FormulaC14H20N2O
Molecular Weight232.33 g/mol
Exact Mass232.16
IUPAC NameN-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
SMILESCCCCNC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C14H20N2O/c1-2-3-9-15-14(17)16-10-8-12-6-4-5-7-13(12)11-16/h4-7H,2-3,8-11H2,1H3,(H,15,17)
InChIKeyMPGHTXLKWNDCHB-UHFFFAOYSA-N
XLogP2.55
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.33
LogP ≤ 52.55
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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Frequently Asked Questions

What is the IUPAC name of N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The IUPAC name of N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide (CID 2900185) is N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide.
What is the SMILES notation for N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The canonical SMILES for N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is CCCCNC(=O)N1CCc2ccccc2C1.
What is the InChIKey of N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
The InChIKey is MPGHTXLKWNDCHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H20N2O/c1-2-3-9-15-14(17)16-10-8-12-6-4-5-7-13(12)11-16/h4-7H,2-3,8-11H2,1H3,(H,15,17).
What are the key properties of N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide?
N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide has a molecular weight of 232.33 g/mol, XLogP of 2.55, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-3,4-dihydro-1H-isoquinoline-2-carboxamide is sourced from PubChem (CID 2900185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).