N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane

C23H27BrN2O — CID 177034363

IUPACN-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane
SMILESC=CC(=O)N(C1=NC[C@H](C)c2ccccc21)c1ccc(Br)cc1.CC(C)C
InChIInChI=1S/C19H17BrN2O.C4H10/c1-3-18(23)22(15-10-8-14(20)9-11-15)19-17-7-5-4-6-16(17)13(2)12-21-19;1-4(2)3/h3-11,13H,1,12H2,2H3;4H,1-3H3/t13-;/m0./s1
InChIKeyXZXPAHMWBAQURF-ZOWNYOTGSA-N
MW427.39 g/mol
LogP6.19
Rot. Bonds2

About N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane

N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane (PubChem CID 177034363) has the molecular formula C23H27BrN2O and a molecular weight of 427.39 g/mol. Its IUPAC name is N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane.

Molecular Properties

Compound NameN-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane
PubChem CID177034363
Molecular FormulaC23H27BrN2O
Molecular Weight427.39 g/mol
Exact Mass426.13
IUPAC NameN-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane
SMILESC=CC(=O)N(C1=NC[C@H](C)c2ccccc21)c1ccc(Br)cc1.CC(C)C
InChIInChI=1S/C19H17BrN2O.C4H10/c1-3-18(23)22(15-10-8-14(20)9-11-15)19-17-7-5-4-6-16(17)13(2)12-21-19;1-4(2)3/h3-11,13H,1,12H2,2H3;4H,1-3H3/t13-;/m0./s1
InChIKeyXZXPAHMWBAQURF-ZOWNYOTGSA-N
XLogP6.19
TPSA32.67 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.39
LogP ≤ 56.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane?
The IUPAC name of N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane (CID 177034363) is N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane.
What is the SMILES notation for N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane?
The canonical SMILES for N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane is C=CC(=O)N(C1=NC[C@H](C)c2ccccc21)c1ccc(Br)cc1.CC(C)C.
What is the InChIKey of N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane?
The InChIKey is XZXPAHMWBAQURF-ZOWNYOTGSA-N. The full InChI is InChI=1S/C19H17BrN2O.C4H10/c1-3-18(23)22(15-10-8-14(20)9-11-15)19-17-7-5-4-6-16(17)13(2)12-21-19;1-4(2)3/h3-11,13H,1,12H2,2H3;4H,1-3H3/t13-;/m0./s1.
What are the key properties of N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane?
N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane has a molecular weight of 427.39 g/mol, XLogP of 6.19, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-bromophenyl)-N-[(4R)-4-methyl-3,4-dihydroisoquinolin-1-yl]prop-2-enamide;2-methylpropane is sourced from PubChem (CID 177034363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).