4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide

C21H26N2O2 — CID 2985306

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide
SMILESCOCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O2/c1-16(15-25-2)22-21(24)19-9-7-17(8-10-19)13-23-12-11-18-5-3-4-6-20(18)14-23/h3-10,16H,11-15H2,1-2H3,(H,22,24)
InChIKeyTUNBOPUGZIAFJZ-UHFFFAOYSA-N
MW338.45 g/mol
LogP3.01
Rot. Bonds6

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide (PubChem CID 2985306) has the molecular formula C21H26N2O2 and a molecular weight of 338.45 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide
PubChem CID2985306
Molecular FormulaC21H26N2O2
Molecular Weight338.45 g/mol
Exact Mass338.20
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide
SMILESCOCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C21H26N2O2/c1-16(15-25-2)22-21(24)19-9-7-17(8-10-19)13-23-12-11-18-5-3-4-6-20(18)14-23/h3-10,16H,11-15H2,1-2H3,(H,22,24)
InChIKeyTUNBOPUGZIAFJZ-UHFFFAOYSA-N
XLogP3.01
TPSA41.57 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.45
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide (CID 2985306) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide is COCC(C)NC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide?
The InChIKey is TUNBOPUGZIAFJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O2/c1-16(15-25-2)22-21(24)19-9-7-17(8-10-19)13-23-12-11-18-5-3-4-6-20(18)14-23/h3-10,16H,11-15H2,1-2H3,(H,22,24).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(1-methoxypropan-2-yl)benzamide has a molecular weight of 338.45 g/mol, XLogP of 3.01, 6 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-(1-methoxypropan-2-yl)benzamide is sourced from PubChem (CID 2985306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).