(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

C19H21N3O — CID 48980724

IUPAC(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCN1CCCc2cc(/C=C/C(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C19H21N3O/c1-22-12-2-3-17-13-15(4-6-18(17)22)5-7-19(23)21-14-16-8-10-20-11-9-16/h4-11,13H,2-3,12,14H2,1H3,(H,21,23)/b7-5+
InChIKeyPLJUOTDVIIQPOP-FNORWQNLSA-N
MW307.40 g/mol
LogP2.79
Rot. Bonds4

About (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide

(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (PubChem CID 48980724) has the molecular formula C19H21N3O and a molecular weight of 307.40 g/mol. Its IUPAC name is (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
PubChem CID48980724
Molecular FormulaC19H21N3O
Molecular Weight307.40 g/mol
Exact Mass307.17
IUPAC Name(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide
SMILESCN1CCCc2cc(/C=C/C(=O)NCc3ccncc3)ccc21
InChIInChI=1S/C19H21N3O/c1-22-12-2-3-17-13-15(4-6-18(17)22)5-7-19(23)21-14-16-8-10-20-11-9-16/h4-11,13H,2-3,12,14H2,1H3,(H,21,23)/b7-5+
InChIKeyPLJUOTDVIIQPOP-FNORWQNLSA-N
XLogP2.79
TPSA45.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.40
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoic acid
CID 57367649
N-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]-2-(pyridin-4-ylmethylsulfanyl)acetamide
CID 51100138
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-[1-(2-oxopyrrolidin-1-yl)propan-2-yl]prop-2-enamide
CID 49024890
N-[2-(2-methylbenzimidazol-1-yl)ethyl]-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enamide
CID 71881679
2-hydroxyethyl (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enoate
CID 75418643
3-(4-chlorophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 895858
N-(2-methyl-5,6-dihydro-4H-cyclopenta[c]pyrazol-3-yl)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-enamide
CID 91942816
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(6-methylsulfonyl-3-pyridinyl)prop-2-enamide
CID 48988547
(E)-3-(3-bromophenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 2458192
2-methyl-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)prop-2-en-1-amine
CID 79329028
(Z)-3-(3-amino-4-propoxyphenyl)-N-(pyridin-4-ylmethyl)prop-2-enamide
CID 94759624
1-[[2-(dimethylamino)-4-pyridinyl]methyl]-3-[(1-methyl-3,4-dihydro-2H-quinolin-6-yl)methyl]urea
CID 86870775

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide (CID 48980724) is (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is CN1CCCc2cc(/C=C/C(=O)NCc3ccncc3)ccc21.
What is the InChIKey of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
The InChIKey is PLJUOTDVIIQPOP-FNORWQNLSA-N. The full InChI is InChI=1S/C19H21N3O/c1-22-12-2-3-17-13-15(4-6-18(17)22)5-7-19(23)21-14-16-8-10-20-11-9-16/h4-11,13H,2-3,12,14H2,1H3,(H,21,23)/b7-5+.
What are the key properties of (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide?
(E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide has a molecular weight of 307.40 g/mol, XLogP of 2.79, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-methyl-3,4-dihydro-2H-quinolin-6-yl)-N-(pyridin-4-ylmethyl)prop-2-enamide is sourced from PubChem (CID 48980724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).