(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide

C28H36N4O3 — CID 28634596

IUPAC(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc1OC
InChIInChI=1S/C28H36N4O3/c1-20-9-8-10-22-18-23(28(31(4)5)29-27(20)22)19-32(16-15-30(2)3)26(33)14-12-21-11-13-24(34-6)25(17-21)35-7/h8-14,17-18H,15-16,19H2,1-7H3/b14-12+
InChIKeyBYRSLGUTJDKXRM-WYMLVPIESA-N
MW476.62 g/mol
LogP4.23
Rot. Bonds10

About (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide

(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide (PubChem CID 28634596) has the molecular formula C28H36N4O3 and a molecular weight of 476.62 g/mol. Its IUPAC name is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide
PubChem CID28634596
Molecular FormulaC28H36N4O3
Molecular Weight476.62 g/mol
Exact Mass476.28
IUPAC Name(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide
SMILESCOc1ccc(/C=C/C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc1OC
InChIInChI=1S/C28H36N4O3/c1-20-9-8-10-22-18-23(28(31(4)5)29-27(20)22)19-32(16-15-30(2)3)26(33)14-12-21-11-13-24(34-6)25(17-21)35-7/h8-14,17-18H,15-16,19H2,1-7H3/b14-12+
InChIKeyBYRSLGUTJDKXRM-WYMLVPIESA-N
XLogP4.23
TPSA58.14 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500476.62
LogP ≤ 54.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-(3-fluorophenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 45237611
N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-3-fluorobenzamide
CID 29153761
3-(3,4-dimethoxyphenyl)-N-[(2-methylphenyl)methyl]-N-(pyridin-3-ylmethyl)prop-2-enamide
CID 75910588
(E)-3-(3,4-dimethoxyphenyl)-N-methyl-N-(2-naphthalen-1-ylethyl)prop-2-enamide
CID 60619103
(E)-N-benzyl-3-(3,4-dimethoxyphenyl)-N-ethylprop-2-enamide
CID 6057475
N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]-2,3,4-trimethoxy-N-(oxolan-2-ylmethyl)benzamide
CID 45204109
(E)-3-(3,4-dimethoxyphenyl)-N-methoxy-N-methylprop-2-enamide
CID 22347490
(E)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]-N-(4-fluoro-1,3-benzothiazol-2-yl)prop-2-enamide
CID 43964771
(E)-3-(3,4-dimethoxyphenyl)-N-(3-methylphenyl)-N-propylprop-2-enamide
CID 17321061
(E)-3-(3,4-dimethoxyphenyl)-N-[(2-ethyl-6-methylphenyl)carbamothioyl]prop-2-enamide
CID 6234252
(E)-N-(5-chloro-4-methyl-1,3-benzothiazol-2-yl)-3-(3,4-dimethoxyphenyl)-N-[3-(dimethylamino)propyl]prop-2-enamide
CID 43964779
(E)-N-[2-(dimethylamino)ethyl]-N-(4-methoxy-7-methyl-1,3-benzothiazol-2-yl)-3-phenylprop-2-enamide
CID 7510991

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide (CID 28634596) is (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide is COc1ccc(/C=C/C(=O)N(CCN(C)C)Cc2cc3cccc(C)c3nc2N(C)C)cc1OC.
What is the InChIKey of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide?
The InChIKey is BYRSLGUTJDKXRM-WYMLVPIESA-N. The full InChI is InChI=1S/C28H36N4O3/c1-20-9-8-10-22-18-23(28(31(4)5)29-27(20)22)19-32(16-15-30(2)3)26(33)14-12-21-11-13-24(34-6)25(17-21)35-7/h8-14,17-18H,15-16,19H2,1-7H3/b14-12+.
What are the key properties of (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide?
(E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide has a molecular weight of 476.62 g/mol, XLogP of 4.23, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,4-dimethoxyphenyl)-N-[2-(dimethylamino)ethyl]-N-[[2-(dimethylamino)-8-methylquinolin-3-yl]methyl]prop-2-enamide is sourced from PubChem (CID 28634596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).