N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide

C22H26N2O4 — CID 55509565

IUPACN-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15(2)22(26)24-18-8-5-16(6-9-18)14-23-21(25)12-7-17-13-19(27-3)10-11-20(17)28-4/h5-13,15H,14H2,1-4H3,(H,23,25)(H,24,26)/b12-7+
InChIKeyWQPSFJVOUZIZOU-KPKJPENVSA-N
MW382.46 g/mol
LogP3.63
Rot. Bonds8

About N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide

N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide (PubChem CID 55509565) has the molecular formula C22H26N2O4 and a molecular weight of 382.46 g/mol. Its IUPAC name is N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide.

Molecular Properties

Compound NameN-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
PubChem CID55509565
Molecular FormulaC22H26N2O4
Molecular Weight382.46 g/mol
Exact Mass382.19
IUPAC NameN-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide
SMILESCOc1ccc(OC)c(/C=C/C(=O)NCc2ccc(NC(=O)C(C)C)cc2)c1
InChIInChI=1S/C22H26N2O4/c1-15(2)22(26)24-18-8-5-16(6-9-18)14-23-21(25)12-7-17-13-19(27-3)10-11-20(17)28-4/h5-13,15H,14H2,1-4H3,(H,23,25)(H,24,26)/b12-7+
InChIKeyWQPSFJVOUZIZOU-KPKJPENVSA-N
XLogP3.63
TPSA76.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.46
LogP ≤ 53.63
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-(2,5-dimethoxyphenyl)-N-[(4-sulfamoylphenyl)methyl]prop-2-enamide
CID 2684663
2,4-dimethoxy-N-[[4-(2-methylpropanoylamino)phenyl]methyl]benzamide
CID 51332897
(E)-N-[4-[(2R)-butan-2-yl]phenyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 7935696
(E)-3-(2,5-dimethoxyphenyl)-N-[(2-propan-2-yloxy-3-pyridinyl)methyl]prop-2-enamide
CID 94178991
N-[4-[3-(5-bromo-2-methoxyphenyl)prop-2-enoylcarbamothioylamino]phenyl]-2-methylpropanamide
CID 1297141
(E)-N-[(6-methoxynaphthalen-2-yl)methyl]-3-(2-methoxyphenyl)prop-2-enamide
CID 46524786
(E)-3-(2,5-dimethoxyphenyl)-N-[[6-(2-methoxyethoxy)-3-pyridinyl]methyl]prop-2-enamide
CID 55744442
3-(2,5-dimethoxyphenyl)-N-propan-2-ylprop-2-enamide
CID 732638
(E)-N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 6064379
(E)-3-(2,5-dimethoxyphenyl)-N-[4-(methylcarbamoylamino)phenyl]prop-2-enamide
CID 46518249
N-[(4-methoxyphenyl)methyl]-3-(2,3,4-trimethoxyphenyl)prop-2-enamide
CID 4307222
(E)-N-[(2-bromo-5-fluorophenyl)methyl]-3-(2,5-dimethoxyphenyl)prop-2-enamide
CID 98875452

Frequently Asked Questions

What is the IUPAC name of N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
The IUPAC name of N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide (CID 55509565) is N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide.
What is the SMILES notation for N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
The canonical SMILES for N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide is COc1ccc(OC)c(/C=C/C(=O)NCc2ccc(NC(=O)C(C)C)cc2)c1.
What is the InChIKey of N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
The InChIKey is WQPSFJVOUZIZOU-KPKJPENVSA-N. The full InChI is InChI=1S/C22H26N2O4/c1-15(2)22(26)24-18-8-5-16(6-9-18)14-23-21(25)12-7-17-13-19(27-3)10-11-20(17)28-4/h5-13,15H,14H2,1-4H3,(H,23,25)(H,24,26)/b12-7+.
What are the key properties of N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide?
N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide has a molecular weight of 382.46 g/mol, XLogP of 3.63, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[[[(E)-3-(2,5-dimethoxyphenyl)prop-2-enoyl]amino]methyl]phenyl]-2-methylpropanamide is sourced from PubChem (CID 55509565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).