4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide

C20H22N2O — CID 2864227

IUPAC4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O/c1-2-12-21-20(23)18-9-7-16(8-10-18)14-22-13-11-17-5-3-4-6-19(17)15-22/h2-10H,1,11-15H2,(H,21,23)
InChIKeyMNIZLSQGPAFYOQ-UHFFFAOYSA-N
MW306.41 g/mol
LogP3.16
Rot. Bonds5

About 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide

4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide (PubChem CID 2864227) has the molecular formula C20H22N2O and a molecular weight of 306.41 g/mol. Its IUPAC name is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
PubChem CID2864227
Molecular FormulaC20H22N2O
Molecular Weight306.41 g/mol
Exact Mass306.17
IUPAC Name4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide
SMILESC=CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1
InChIInChI=1S/C20H22N2O/c1-2-12-21-20(23)18-9-7-16(8-10-18)14-22-13-11-17-5-3-4-6-19(17)15-22/h2-10H,1,11-15H2,(H,21,23)
InChIKeyMNIZLSQGPAFYOQ-UHFFFAOYSA-N
XLogP3.16
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.41
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

N-tert-butyl-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 745834
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(Z)-(2-hydroxyphenyl)methylideneamino]benzamide
CID 135894887
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(3-fluorophenyl)methyl]benzamide
CID 53279655
N-[(2,5-diethylphenyl)methyl]-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 100719664
N-(2-bromophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1208461
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(4-methyloxan-4-yl)methyl]benzamide
CID 118781776
4-[(4-ethylsulfonylpiperazin-1-yl)methyl]-N-prop-2-enylbenzamide
CID 43918535
N-(2,3-dichlorophenyl)-4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)benzamide
CID 1202921
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[4-(phenylsulfanylmethyl)phenyl]benzamide
CID 4265444
4-(4-benzylpiperazin-1-yl)sulfonyl-N-prop-2-enylbenzamide
CID 109058451
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-(4-phenylbutan-2-yl)benzamide
CID 17200373
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-[(1R)-1-phenylpropyl]benzamide
CID 92674060

Frequently Asked Questions

What is the IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide?
The IUPAC name of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide (CID 2864227) is 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide.
What is the SMILES notation for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide?
The canonical SMILES for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide is C=CCNC(=O)c1ccc(CN2CCc3ccccc3C2)cc1.
What is the InChIKey of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide?
The InChIKey is MNIZLSQGPAFYOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N2O/c1-2-12-21-20(23)18-9-7-16(8-10-18)14-22-13-11-17-5-3-4-6-19(17)15-22/h2-10H,1,11-15H2,(H,21,23).
What are the key properties of 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide?
4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide has a molecular weight of 306.41 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,4-dihydro-1H-isoquinolin-2-ylmethyl)-N-prop-2-enylbenzamide is sourced from PubChem (CID 2864227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).