(E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide

C21H24N2O — CID 44533368

IUPAC(E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCCc1cccc(NC(=O)/C=C/c2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C21H24N2O/c1-3-16-5-4-6-20(14-16)22-21(24)10-8-17-7-9-18-11-12-23(2)15-19(18)13-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,22,24)/b10-8+
InChIKeyGMMCNWNOOMSMEU-CSKARUKUSA-N
MW320.44 g/mol
LogP3.89
Rot. Bonds4

About (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide

(E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (PubChem CID 44533368) has the molecular formula C21H24N2O and a molecular weight of 320.44 g/mol. Its IUPAC name is (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
PubChem CID44533368
Molecular FormulaC21H24N2O
Molecular Weight320.44 g/mol
Exact Mass320.19
IUPAC Name(E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide
SMILESCCc1cccc(NC(=O)/C=C/c2ccc3c(c2)CN(C)CC3)c1
InChIInChI=1S/C21H24N2O/c1-3-16-5-4-6-20(14-16)22-21(24)10-8-17-7-9-18-11-12-23(2)15-19(18)13-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,22,24)/b10-8+
InChIKeyGMMCNWNOOMSMEU-CSKARUKUSA-N
XLogP3.89
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.44
LogP ≤ 53.89
H-Bond Donors ≤ 51
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 (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The IUPAC name of (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide (CID 44533368) is (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The canonical SMILES for (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is CCc1cccc(NC(=O)/C=C/c2ccc3c(c2)CN(C)CC3)c1.
What is the InChIKey of (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
The InChIKey is GMMCNWNOOMSMEU-CSKARUKUSA-N. The full InChI is InChI=1S/C21H24N2O/c1-3-16-5-4-6-20(14-16)22-21(24)10-8-17-7-9-18-11-12-23(2)15-19(18)13-17/h4-10,13-14H,3,11-12,15H2,1-2H3,(H,22,24)/b10-8+.
What are the key properties of (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide?
(E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide has a molecular weight of 320.44 g/mol, XLogP of 3.89, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-(3-ethylphenyl)-3-(2-methyl-3,4-dihydro-1H-isoquinolin-7-yl)prop-2-enamide is sourced from PubChem (CID 44533368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).