2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

C24H31N3O3 — CID 76862104

IUPAC2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(C=C(C#N)C(=O)NCCOc2c(C)cccc2C)c1C
InChIInChI=1S/C24H31N3O3/c1-16-8-7-9-17(2)23(16)30-11-10-26-24(28)22(14-25)13-21-12-18(3)27(20(21)5)19(4)15-29-6/h7-9,12-13,19H,10-11,15H2,1-6H3,(H,26,28)
InChIKeyDTKLGUGGUMOQNA-UHFFFAOYSA-N
MW409.53 g/mol
LogP4.03
Rot. Bonds9

About 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide

2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (PubChem CID 76862104) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.

Molecular Properties

Compound Name2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
PubChem CID76862104
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
SMILESCOCC(C)n1c(C)cc(C=C(C#N)C(=O)NCCOc2c(C)cccc2C)c1C
InChIInChI=1S/C24H31N3O3/c1-16-8-7-9-17(2)23(16)30-11-10-26-24(28)22(14-25)13-21-12-18(3)27(20(21)5)19(4)15-29-6/h7-9,12-13,19H,10-11,15H2,1-6H3,(H,26,28)
InChIKeyDTKLGUGGUMOQNA-UHFFFAOYSA-N
XLogP4.03
TPSA76.28 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60565592
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[2-(4-phenylpiperazin-1-yl)ethyl]prop-2-enamide
CID 55634086
(Z)-2-cyano-N'-[2-(3,4-dimethylphenoxy)acetyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enehydrazide
CID 55456111
(Z)-2-cyano-N-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
CID 55455452
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[4-(2-methylpropanoylamino)phenyl]prop-2-enamide
CID 55456612
(Z)-2-cyano-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957
(Z)-N-[[4-(azepan-1-ylmethyl)phenyl]methyl]-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60602137
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
naphthalen-1-ylmethyl (E)-2-cyano-3-[1-[(2S)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652036
2-cyano-N-[2-(3,5-dimethylpiperidin-1-yl)-2-methylpropyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 76869078
benzyl (E)-2-cyano-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 7652159

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The IUPAC name of 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide (CID 76862104) is 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide.
What is the SMILES notation for 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The canonical SMILES for 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is COCC(C)n1c(C)cc(C=C(C#N)C(=O)NCCOc2c(C)cccc2C)c1C.
What is the InChIKey of 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
The InChIKey is DTKLGUGGUMOQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-16-8-7-9-17(2)23(16)30-11-10-26-24(28)22(14-25)13-21-12-18(3)27(20(21)5)19(4)15-29-6/h7-9,12-13,19H,10-11,15H2,1-6H3,(H,26,28).
What are the key properties of 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide?
2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide has a molecular weight of 409.53 g/mol, XLogP of 4.03, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide is sourced from PubChem (CID 76862104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).