(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

C24H30N2O3 — CID 26447128

IUPAC(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2ccc(CN3CCCC3)cc2)cc1OC
InChIInChI=1S/C24H30N2O3/c1-3-29-22-12-10-19(16-23(22)28-2)11-13-24(27)25-17-20-6-8-21(9-7-20)18-26-14-4-5-15-26/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,25,27)/b13-11+
InChIKeyZKLLRMOUKFRRBY-ACCUITESSA-N
MW394.52 g/mol
LogP4.02
Rot. Bonds9

About (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide

(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (PubChem CID 26447128) has the molecular formula C24H30N2O3 and a molecular weight of 394.52 g/mol. Its IUPAC name is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
PubChem CID26447128
Molecular FormulaC24H30N2O3
Molecular Weight394.52 g/mol
Exact Mass394.23
IUPAC Name(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
SMILESCCOc1ccc(/C=C/C(=O)NCc2ccc(CN3CCCC3)cc2)cc1OC
InChIInChI=1S/C24H30N2O3/c1-3-29-22-12-10-19(16-23(22)28-2)11-13-24(27)25-17-20-6-8-21(9-7-20)18-26-14-4-5-15-26/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,25,27)/b13-11+
InChIKeyZKLLRMOUKFRRBY-ACCUITESSA-N
XLogP4.02
TPSA50.80 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.52
LogP ≤ 54.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-[(3,4-dimethoxyphenyl)methyl]-3-(3-ethoxy-4-methoxyphenyl)prop-2-enamide
CID 9241050
(E)-3-[3-methoxy-4-(2-methylpropoxy)phenyl]-N-[[4-(morpholin-4-ylmethyl)phenyl]methyl]prop-2-enamide
CID 18227255
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[(2-pyrrolidin-1-yl-4-pyridinyl)methyl]prop-2-enamide
CID 37312632
N-[(6-chloro-3-pyridinyl)methyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 76866169
3-(4-ethoxy-3-methoxyphenyl)-N-[(4-nitrophenyl)methyl]prop-2-enamide
CID 75842189
4-[[[(E)-3-(3-ethoxy-4-methoxyphenyl)prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 134052092
(E)-N-[2-(3,4-diethoxyphenyl)ethyl]-3-(4-ethoxy-3-methoxyphenyl)prop-2-enamide
CID 26851284
(E)-1-(4-benzylpiperazin-1-yl)-3-(4-ethoxy-3-methoxyphenyl)prop-2-en-1-one
CID 26535113
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55744249
3-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]prop-2-enamide
CID 898590
(E)-N-benzyl-3-(3-methoxy-4-propoxyphenyl)prop-2-enamide
CID 8713217
(E)-N-(1,3-benzodioxol-5-ylmethyl)-3-(3,4-diethoxyphenyl)prop-2-enamide
CID 9314599

Frequently Asked Questions

What is the IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The IUPAC name of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide (CID 26447128) is (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The canonical SMILES for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is CCOc1ccc(/C=C/C(=O)NCc2ccc(CN3CCCC3)cc2)cc1OC.
What is the InChIKey of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
The InChIKey is ZKLLRMOUKFRRBY-ACCUITESSA-N. The full InChI is InChI=1S/C24H30N2O3/c1-3-29-22-12-10-19(16-23(22)28-2)11-13-24(27)25-17-20-6-8-21(9-7-20)18-26-14-4-5-15-26/h6-13,16H,3-5,14-15,17-18H2,1-2H3,(H,25,27)/b13-11+.
What are the key properties of (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide?
(E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide has a molecular weight of 394.52 g/mol, XLogP of 4.02, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(4-ethoxy-3-methoxyphenyl)-N-[[4-(pyrrolidin-1-ylmethyl)phenyl]methyl]prop-2-enamide is sourced from PubChem (CID 26447128), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).