(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide

C19H24N2O2 — CID 32977005

IUPAC(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O2/c1-14-5-8-18(9-6-14)21-15(2)13-17(16(21)3)7-10-19(22)20-11-12-23-4/h5-10,13H,11-12H2,1-4H3,(H,20,22)/b10-7+
InChIKeyBVDOAARGAYTPTN-JXMROGBWSA-N
MW312.41 g/mol
LogP3.18
Rot. Bonds6

About (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide

(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide (PubChem CID 32977005) has the molecular formula C19H24N2O2 and a molecular weight of 312.41 g/mol. Its IUPAC name is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
PubChem CID32977005
Molecular FormulaC19H24N2O2
Molecular Weight312.41 g/mol
Exact Mass312.18
IUPAC Name(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide
SMILESCOCCNC(=O)/C=C/c1cc(C)n(-c2ccc(C)cc2)c1C
InChIInChI=1S/C19H24N2O2/c1-14-5-8-18(9-6-14)21-15(2)13-17(16(21)3)7-10-19(22)20-11-12-23-4/h5-10,13H,11-12H2,1-4H3,(H,20,22)/b10-7+
InChIKeyBVDOAARGAYTPTN-JXMROGBWSA-N
XLogP3.18
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.41
LogP ≤ 53.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

2-[4-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperazin-1-yl]-N-(2-methoxyethyl)acetamide
CID 78817436
3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[2-(2,5-dioxoimidazolidin-1-yl)ethyl]prop-2-enamide
CID 72692291
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(4-morpholin-4-ylbutyl)prop-2-enamide
CID 55742205
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-[(3-methyl-1,2-oxazol-5-yl)methyl]prop-2-enamide
CID 56800528
N-(3-methoxypropyl)-2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carboxamide
CID 7709094
N-(2-methoxyethyl)-N'-[(E)-[1-(4-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]propanediamide
CID 94837279
methyl 1-[3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]prop-2-enoyl]piperidine-4-carboxylate
CID 76854512
(E)-3-(5-bromo-2-fluorophenyl)-N-(2-methoxyethyl)prop-2-enamide
CID 30281164
(E)-3-(2,5-diaminophenyl)-N-(2-methoxyethyl)prop-2-enamide;hydrochloride
CID 23431736
(E)-3-(4-methylphenyl)-N-[2-[[(E)-3-(4-methylphenyl)prop-2-enoyl]amino]ethyl]prop-2-enamide
CID 2180886
(E)-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)-N-(1-hydroxypropan-2-yl)prop-2-enamide
CID 78857442
N-[2-[(3-cyano-2-pyridinyl)amino]ethyl]-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 55729648

Frequently Asked Questions

What is the IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The IUPAC name of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide (CID 32977005) is (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide.
What is the SMILES notation for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The canonical SMILES for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide is COCCNC(=O)/C=C/c1cc(C)n(-c2ccc(C)cc2)c1C.
What is the InChIKey of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
The InChIKey is BVDOAARGAYTPTN-JXMROGBWSA-N. The full InChI is InChI=1S/C19H24N2O2/c1-14-5-8-18(9-6-14)21-15(2)13-17(16(21)3)7-10-19(22)20-11-12-23-4/h5-10,13H,11-12H2,1-4H3,(H,20,22)/b10-7+.
What are the key properties of (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide?
(E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide has a molecular weight of 312.41 g/mol, XLogP of 3.18, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]-N-(2-methoxyethyl)prop-2-enamide is sourced from PubChem (CID 32977005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).