3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

C26H34N2O4 — CID 42703866

IUPAC3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCCC(C)N(CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H34N2O4/c1-5-20(2)28(26(30)14-12-21-9-7-6-8-10-21)18-16-25(29)27-17-15-22-11-13-23(31-3)24(19-22)32-4/h6-14,19-20H,5,15-18H2,1-4H3,(H,27,29)/b14-12+
InChIKeyYAPQGDWHOHQLJV-WYMLVPIESA-N
MW438.57 g/mol
LogP4.09
Rot. Bonds12

About 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide

3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (PubChem CID 42703866) has the molecular formula C26H34N2O4 and a molecular weight of 438.57 g/mol. Its IUPAC name is 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.

Molecular Properties

Compound Name3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
PubChem CID42703866
Molecular FormulaC26H34N2O4
Molecular Weight438.57 g/mol
Exact Mass438.25
IUPAC Name3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
SMILESCCC(C)N(CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccccc1
InChIInChI=1S/C26H34N2O4/c1-5-20(2)28(26(30)14-12-21-9-7-6-8-10-21)18-16-25(29)27-17-15-22-11-13-23(31-3)24(19-22)32-4/h6-14,19-20H,5,15-18H2,1-4H3,(H,27,29)/b14-12+
InChIKeyYAPQGDWHOHQLJV-WYMLVPIESA-N
XLogP4.09
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.57
LogP ≤ 54.09
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

N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 42703855
N-butan-2-yl-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]-3,4,5-trimethoxybenzamide
CID 42703860
3-[butan-2-yl(butylcarbamoyl)amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide
CID 42703578
N-butan-2-yl-2,4-dichloro-N-[3-[2-(3,4-dimethoxyphenyl)ethylamino]-3-oxopropyl]benzamide
CID 42703858
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-[phenylcarbamoyl(1-phenylethyl)amino]propanamide
CID 42703210
N-[2-(3,4-dimethoxyphenyl)ethyl]-N'-[(1R)-1-phenylethyl]butanediamide
CID 7301185
N-[2-(3,4-dimethoxyphenyl)ethyl]hexanamide
CID 5073739
[5-[[butan-2-yl(3-phenylprop-2-enoyl)amino]methyl]-2-methoxyphenyl] 4-fluorobenzenesulfonate
CID 4181324
N-[2-(3,4-dimethoxyphenyl)ethyl]-5-oxo-5-phenylpentanamide
CID 20969090
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-phenoxypropanamide
CID 10471777
(E)-N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 6282757
N-[2-(3,4-dimethoxyphenyl)ethyl]-3-(4-propan-2-ylphenyl)prop-2-enamide
CID 5141905

Frequently Asked Questions

What is the IUPAC name of 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The IUPAC name of 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide (CID 42703866) is 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide.
What is the SMILES notation for 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The canonical SMILES for 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is CCC(C)N(CCC(=O)NCCc1ccc(OC)c(OC)c1)C(=O)/C=C/c1ccccc1.
What is the InChIKey of 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
The InChIKey is YAPQGDWHOHQLJV-WYMLVPIESA-N. The full InChI is InChI=1S/C26H34N2O4/c1-5-20(2)28(26(30)14-12-21-9-7-6-8-10-21)18-16-25(29)27-17-15-22-11-13-23(31-3)24(19-22)32-4/h6-14,19-20H,5,15-18H2,1-4H3,(H,27,29)/b14-12+.
What are the key properties of 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide?
3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide has a molecular weight of 438.57 g/mol, XLogP of 4.09, 12 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[butan-2-yl-[(E)-3-phenylprop-2-enoyl]amino]-N-[2-(3,4-dimethoxyphenyl)ethyl]propanamide is sourced from PubChem (CID 42703866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).