N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

C23H28N2O4 — CID 78775496

IUPACN-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(N3CCCC3)cc2C)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-16-13-18(25-11-5-6-12-25)8-9-19(16)24-22(26)10-7-17-14-20(27-2)23(29-4)21(15-17)28-3/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,26)
InChIKeyCNRYBZMCLUGLLO-UHFFFAOYSA-N
MW396.49 g/mol
LogP4.27
Rot. Bonds7

About N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide

N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (PubChem CID 78775496) has the molecular formula C23H28N2O4 and a molecular weight of 396.49 g/mol. Its IUPAC name is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.

Molecular Properties

Compound NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
PubChem CID78775496
Molecular FormulaC23H28N2O4
Molecular Weight396.49 g/mol
Exact Mass396.20
IUPAC NameN-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
SMILESCOc1cc(C=CC(=O)Nc2ccc(N3CCCC3)cc2C)cc(OC)c1OC
InChIInChI=1S/C23H28N2O4/c1-16-13-18(25-11-5-6-12-25)8-9-19(16)24-22(26)10-7-17-14-20(27-2)23(29-4)21(15-17)28-3/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,26)
InChIKeyCNRYBZMCLUGLLO-UHFFFAOYSA-N
XLogP4.27
TPSA60.03 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.49
LogP ≤ 54.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(3,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 18090314
(Z)-N-(2-methyl-4-pyrrolidin-1-ylphenyl)but-2-enamide
CID 97305240
(E)-N-[2-(pyrrolidine-1-carbonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 26706811
(E)-3-(2,5-dimethoxyphenyl)-N-[2-methyl-4-(4-methylpiperazin-1-yl)phenyl]prop-2-enamide
CID 31290085
3-methoxy-4-methyl-N-(2-methyl-4-pyrrolidin-1-ylphenyl)benzamide
CID 42039924
(E)-3-(3,4-dihydroxyphenyl)-N-[2-hydroxy-4-[2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]prop-2-enamide
CID 135359982
methyl 4-methyl-3-[[(E)-3-(3,4,5-trimethoxyphenyl)prop-2-enoyl]amino]benzoate
CID 7749173
3,4,5-trimethoxy-N-(2-methyl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110361706
(E)-N-[2-methoxy-5-[(Z)-2-(3,4,5-trimethoxyphenyl)ethenyl]phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 155816075
(E)-N-(2-morpholin-4-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 7922277
N,3-bis(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 78566887
N-[4-(azepan-1-ylsulfonyl)phenyl]-3-(3,4,5-trimethoxyphenyl)prop-2-enamide
CID 4613238

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The IUPAC name of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide (CID 78775496) is N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide.
What is the SMILES notation for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The canonical SMILES for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is COc1cc(C=CC(=O)Nc2ccc(N3CCCC3)cc2C)cc(OC)c1OC.
What is the InChIKey of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
The InChIKey is CNRYBZMCLUGLLO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H28N2O4/c1-16-13-18(25-11-5-6-12-25)8-9-19(16)24-22(26)10-7-17-14-20(27-2)23(29-4)21(15-17)28-3/h7-10,13-15H,5-6,11-12H2,1-4H3,(H,24,26).
What are the key properties of N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide?
N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide has a molecular weight of 396.49 g/mol, XLogP of 4.27, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-4-pyrrolidin-1-ylphenyl)-3-(3,4,5-trimethoxyphenyl)prop-2-enamide is sourced from PubChem (CID 78775496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).