(E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

C22H30N4O4 — CID 46545571

IUPAC(E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCCN(CC)C(CNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1cccc(OC)c1
InChIInChI=1S/C22H30N4O4/c1-6-26(7-2)19(16-9-8-10-18(13-16)30-5)14-23-20(27)12-11-17-15-24(3)22(29)25(4)21(17)28/h8-13,15,19H,6-7,14H2,1-5H3,(H,23,27)/b12-11+
InChIKeyTYYPIJSKBNDCIP-VAWYXSNFSA-N
MW414.51 g/mol
LogP1.31
Rot. Bonds9

About (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide

(E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 46545571) has the molecular formula C22H30N4O4 and a molecular weight of 414.51 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID46545571
Molecular FormulaC22H30N4O4
Molecular Weight414.51 g/mol
Exact Mass414.23
IUPAC Name(E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
SMILESCCN(CC)C(CNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1cccc(OC)c1
InChIInChI=1S/C22H30N4O4/c1-6-26(7-2)19(16-9-8-10-18(13-16)30-5)14-23-20(27)12-11-17-15-24(3)22(29)25(4)21(17)28/h8-13,15,19H,6-7,14H2,1-5H3,(H,23,27)/b12-11+
InChIKeyTYYPIJSKBNDCIP-VAWYXSNFSA-N
XLogP1.31
TPSA85.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.51
LogP ≤ 51.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

(Z)-N-[(2S)-2-(diethylamino)-2-phenylethyl]-3-(3-methoxyphenyl)prop-2-enamide
CID 98439360
(E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-quinoxalin-2-ylprop-2-enamide
CID 134056411
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]propanamide
CID 134032738
(E)-N-[(2S)-2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]-3-(2-nitrophenyl)prop-2-enamide
CID 51931070
3-(5-bromo-2-fluorophenyl)-N-[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]prop-2-enamide
CID 55337279
[2-[(3-methoxyphenyl)methylamino]-2-oxoethyl] (E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enoate
CID 16580581
3-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]benzamide
CID 119837714
5-[[[2-(dimethylamino)-2-(3-methoxyphenyl)ethyl]amino]methyl]-1,3-dimethylpyrimidine-2,4-dione
CID 119126443
N-[(2R)-2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-1-oxidopyridin-1-ium-3-carboxamide
CID 30546325
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-2-hydroxy-4-methoxybenzamide
CID 134032750
1-amino-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]cyclopropane-1-carboxamide;dihydrochloride
CID 119837675
N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]pyridine-4-carboxamide
CID 51283227

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 46545571) is (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is CCN(CC)C(CNC(=O)/C=C/c1cn(C)c(=O)n(C)c1=O)c1cccc(OC)c1.
What is the InChIKey of (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is TYYPIJSKBNDCIP-VAWYXSNFSA-N. The full InChI is InChI=1S/C22H30N4O4/c1-6-26(7-2)19(16-9-8-10-18(13-16)30-5)14-23-20(27)12-11-17-15-24(3)22(29)25(4)21(17)28/h8-13,15,19H,6-7,14H2,1-5H3,(H,23,27)/b12-11+.
What are the key properties of (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 414.51 g/mol, XLogP of 1.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 46545571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).