4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide

C23H30N2O2 — CID 3157059

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC(C)OCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H30N2O2/c1-18(2)27-15-5-13-24-23(26)21-10-8-19(9-11-21)16-25-14-12-20-6-3-4-7-22(20)17-25/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,26)
InChIKeyZSSMKULOPVHPSY-UHFFFAOYSA-N
MW366.51 g/mol
LogP3.79
Rot. Bonds8

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide (PubChem CID 3157059) has the molecular formula C23H30N2O2 and a molecular weight of 366.51 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide
PubChem CID3157059
Molecular FormulaC23H30N2O2
Molecular Weight366.51 g/mol
Exact Mass366.23
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide
SMILESCC(C)OCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H30N2O2/c1-18(2)27-15-5-13-24-23(26)21-10-8-19(9-11-21)16-25-14-12-20-6-3-4-7-22(20)17-25/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,26)
InChIKeyZSSMKULOPVHPSY-UHFFFAOYSA-N
XLogP3.79
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.51
LogP ≤ 53.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide (CID 3157059) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide is CC(C)OCCCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide?
The InChIKey is ZSSMKULOPVHPSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O2/c1-18(2)27-15-5-13-24-23(26)21-10-8-19(9-11-21)16-25-14-12-20-6-3-4-7-22(20)17-25/h3-4,6-11,18H,5,12-17H2,1-2H3,(H,24,26).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide has a molecular weight of 366.51 g/mol, XLogP of 3.79, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(3-propan-2-yloxypropyl)benzamide is sourced from PubChem (CID 3157059), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).