(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide

C23H29N3O2 — CID 55455452

IUPAC(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C23H29N3O2/c1-15(2)19-7-9-22(10-8-19)25-23(27)21(13-24)12-20-11-16(3)26(18(20)5)17(4)14-28-6/h7-12,15,17H,14H2,1-6H3,(H,25,27)/b21-12-
InChIKeyWYUWTTNVUWHSKF-MTJSOVHGSA-N
MW379.50 g/mol
LogP4.98
Rot. Bonds7

About (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide

(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide (PubChem CID 55455452) has the molecular formula C23H29N3O2 and a molecular weight of 379.50 g/mol. Its IUPAC name is (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide.

Molecular Properties

Compound Name(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
PubChem CID55455452
Molecular FormulaC23H29N3O2
Molecular Weight379.50 g/mol
Exact Mass379.23
IUPAC Name(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide
SMILESCOCC(C)n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C(C)C)cc2)c1C
InChIInChI=1S/C23H29N3O2/c1-15(2)19-7-9-22(10-8-19)25-23(27)21(13-24)12-20-11-16(3)26(18(20)5)17(4)14-28-6/h7-12,15,17H,14H2,1-6H3,(H,25,27)/b21-12-
InChIKeyWYUWTTNVUWHSKF-MTJSOVHGSA-N
XLogP4.98
TPSA67.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.50
LogP ≤ 54.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(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-(3,5-dimethylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55456183
(Z)-2-cyano-N-(2,2-difluoro-1,3-benzodioxol-5-yl)-3-[1-[(2R)-1-methoxypropan-2-yl]-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 52513751
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(2-oxo-3H-1,3-benzoxazol-5-yl)prop-2-enamide
CID 134020059
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(1-methylpyrazol-3-yl)prop-2-enamide
CID 51111278
(Z)-2-cyano-N-(4-fluoro-2-methylphenyl)-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 55455957
N-[4-[[[(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enoyl]amino]methyl]phenyl]furan-2-carboxamide
CID 55505391
(Z)-2-cyano-3-[2,5-dimethyl-1-(4-propan-2-ylphenyl)pyrrol-3-yl]-N-(4-methylphenyl)prop-2-enamide
CID 21234271
2-cyano-N-[2-(2,6-dimethylphenoxy)ethyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 76862104
(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
(E)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-[3-[(3-oxo-[1,2,4]triazolo[4,3-a]pyridin-2-yl)methyl]phenyl]prop-2-enamide
CID 134028158
(Z)-2-cyano-N-[(2-ethoxyphenyl)methyl]-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]prop-2-enamide
CID 60565592

Frequently Asked Questions

What is the IUPAC name of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?
The IUPAC name of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide (CID 55455452) is (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide.
What is the SMILES notation for (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?
The canonical SMILES for (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide is COCC(C)n1c(C)cc(/C=C(/C#N)C(=O)Nc2ccc(C(C)C)cc2)c1C.
What is the InChIKey of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?
The InChIKey is WYUWTTNVUWHSKF-MTJSOVHGSA-N. The full InChI is InChI=1S/C23H29N3O2/c1-15(2)19-7-9-22(10-8-19)25-23(27)21(13-24)12-20-11-16(3)26(18(20)5)17(4)14-28-6/h7-12,15,17H,14H2,1-6H3,(H,25,27)/b21-12-.
What are the key properties of (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide?
(Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide has a molecular weight of 379.50 g/mol, XLogP of 4.98, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-cyano-3-[1-(1-methoxypropan-2-yl)-2,5-dimethylpyrrol-3-yl]-N-(4-propan-2-ylphenyl)prop-2-enamide is sourced from PubChem (CID 55455452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).