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

C22H30N4O3 — CID 134063104

IUPAC(E)-N-[2-(diethylamino)-3-phenylpropyl]-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)Cc1ccccc1
InChIInChI=1S/C22H30N4O3/c1-5-26(6-2)19(14-17-10-8-7-9-11-17)15-23-20(27)13-12-18-16-24(3)22(29)25(4)21(18)28/h7-13,16,19H,5-6,14-15H2,1-4H3,(H,23,27)/b13-12+
InChIKeyATAKBTRIDVHERH-OUKQBFOZSA-N
MW398.51 g/mol
LogP1.17
Rot. Bonds9

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

(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (PubChem CID 134063104) has the molecular formula C22H30N4O3 and a molecular weight of 398.51 g/mol. Its IUPAC name is (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
PubChem CID134063104
Molecular FormulaC22H30N4O3
Molecular Weight398.51 g/mol
Exact Mass398.23
IUPAC Name(E)-N-[2-(diethylamino)-3-phenylpropyl]-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)Cc1ccccc1
InChIInChI=1S/C22H30N4O3/c1-5-26(6-2)19(14-17-10-8-7-9-11-17)15-23-20(27)13-12-18-16-24(3)22(29)25(4)21(18)28/h7-13,16,19H,5-6,14-15H2,1-4H3,(H,23,27)/b13-12+
InChIKeyATAKBTRIDVHERH-OUKQBFOZSA-N
XLogP1.17
TPSA76.34 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.51
LogP ≤ 51.17
H-Bond Donors ≤ 51
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-(diethylamino)-2-(3-methoxyphenyl)ethyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 46545571
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(3-methylbutyl)prop-2-enamide
CID 17491136
(E)-N-[(4-chlorophenyl)methyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide
CID 42153438
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[(1S)-2-methyl-1-phenylpropyl]prop-2-enamide
CID 31356770
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-(furan-2-ylmethyl)prop-2-enamide
CID 46531858
(E)-N-[(2S)-2-(diethylamino)-3-phenylpropyl]-3-(6-nitro-4H-1,3-benzodioxin-8-yl)prop-2-enamide
CID 51727275
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-3-phenylpropanamide
CID 119849948
(E)-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)-N-[[2-(trifluoromethoxy)phenyl]methyl]prop-2-enamide
CID 33262160
2-amino-N-[2-(diethylamino)-3-phenylpropyl]-2-methylpropanamide
CID 119849944
N-[2-(diethylamino)-3-phenylpropyl]-1-methyl-3-(trifluoromethyl)pyrazole-4-carboxamide
CID 87008828
2-amino-N-[2-(diethylamino)-3-phenylpropyl]benzamide
CID 119946555
N-[2-(diethylamino)-3-phenylpropyl]-4-(4,4-dimethyl-2,5-dioxoimidazolidin-1-yl)butanamide
CID 43067548

Frequently Asked Questions

What is the IUPAC name of (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The IUPAC name of (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide (CID 134063104) is (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide.
What is the SMILES notation for (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The canonical SMILES for (E)-N-[2-(diethylamino)-3-phenylpropyl]-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)Cc1ccccc1.
What is the InChIKey of (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
The InChIKey is ATAKBTRIDVHERH-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H30N4O3/c1-5-26(6-2)19(14-17-10-8-7-9-11-17)15-23-20(27)13-12-18-16-24(3)22(29)25(4)21(18)28/h7-13,16,19H,5-6,14-15H2,1-4H3,(H,23,27)/b13-12+.
What are the key properties of (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide?
(E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide has a molecular weight of 398.51 g/mol, XLogP of 1.17, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-[2-(diethylamino)-3-phenylpropyl]-3-(1,3-dimethyl-2,4-dioxopyrimidin-5-yl)prop-2-enamide is sourced from PubChem (CID 134063104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).