(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

C25H32N2O4 — CID 55413085

IUPAC(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)cc(OC)c1
InChIInChI=1S/C25H32N2O4/c1-26(2)21-10-7-19(8-11-21)17-27(18-22-6-5-13-31-22)25(28)12-9-20-14-23(29-3)16-24(15-20)30-4/h7-12,14-16,22H,5-6,13,17-18H2,1-4H3/b12-9+
InChIKeyKGWMCJBVCNZDJC-FMIVXFBMSA-N
MW424.54 g/mol
LogP3.99
Rot. Bonds9

About (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide

(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (PubChem CID 55413085) has the molecular formula C25H32N2O4 and a molecular weight of 424.54 g/mol. Its IUPAC name is (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
PubChem CID55413085
Molecular FormulaC25H32N2O4
Molecular Weight424.54 g/mol
Exact Mass424.24
IUPAC Name(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide
SMILESCOc1cc(/C=C/C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)cc(OC)c1
InChIInChI=1S/C25H32N2O4/c1-26(2)21-10-7-19(8-11-21)17-27(18-22-6-5-13-31-22)25(28)12-9-20-14-23(29-3)16-24(15-20)30-4/h7-12,14-16,22H,5-6,13,17-18H2,1-4H3/b12-9+
InChIKeyKGWMCJBVCNZDJC-FMIVXFBMSA-N
XLogP3.99
TPSA51.24 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.54
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-N-[(4-chlorophenyl)methyl]-N-[[(2S)-oxolan-2-yl]methyl]-3-phenylprop-2-enamide
CID 40850268
(E)-N-[(4-chlorophenyl)methyl]-3-(4-fluorophenyl)-N-[[(2R)-oxolan-2-yl]methyl]prop-2-enamide
CID 40851049
N-[[4-(dimethylamino)phenyl]methyl]-3-methoxy-N-(oxolan-2-ylmethyl)-4-prop-2-enoxybenzamide
CID 55455486
N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 55360775
N-[[4-(dimethylamino)phenyl]methyl]-2-(6-methoxy-1-benzofuran-3-yl)-N-(oxolan-2-ylmethyl)acetamide
CID 55360891
N-[[4-(dimethylamino)phenyl]methyl]-2-(4-hydroxyphenyl)-N-(oxolan-2-ylmethyl)acetamide
CID 78806114
(E)-N-[[4-methoxy-3-[(3-methyloxetan-3-yl)methoxy]phenyl]methyl]-3-(4-methoxyphenyl)-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 118756844
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-(oxolan-2-ylmethyl)-1,2-oxazole-3-carboxamide
CID 51177762
N-[[4-(dimethylamino)phenyl]methyl]-5-methyl-N-[[(2R)-oxolan-2-yl]methyl]-1,2-oxazole-3-carboxamide
CID 95283628
N-[[4-(dimethylamino)phenyl]methyl]-3-(oxolan-2-ylmethoxy)-N-(oxolan-2-ylmethyl)benzamide
CID 78840852
N-[[4-(dimethylamino)phenyl]methyl]-2-(3,4-dimethylphenoxy)-N-[[(2S)-oxolan-2-yl]methyl]acetamide
CID 40639553
N-[[4-(dimethylamino)phenyl]methyl]-N-[[(2S)-oxolan-2-yl]methyl]-4-propoxybenzamide
CID 40639547

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The IUPAC name of (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide (CID 55413085) is (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The canonical SMILES for (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is COc1cc(/C=C/C(=O)N(Cc2ccc(N(C)C)cc2)CC2CCCO2)cc(OC)c1.
What is the InChIKey of (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
The InChIKey is KGWMCJBVCNZDJC-FMIVXFBMSA-N. The full InChI is InChI=1S/C25H32N2O4/c1-26(2)21-10-7-19(8-11-21)17-27(18-22-6-5-13-31-22)25(28)12-9-20-14-23(29-3)16-24(15-20)30-4/h7-12,14-16,22H,5-6,13,17-18H2,1-4H3/b12-9+.
What are the key properties of (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide?
(E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide has a molecular weight of 424.54 g/mol, XLogP of 3.99, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dimethoxyphenyl)-N-[[4-(dimethylamino)phenyl]methyl]-N-(oxolan-2-ylmethyl)prop-2-enamide is sourced from PubChem (CID 55413085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).