N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

C20H22N4O2 — CID 91942372

IUPACN-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)N(C)CC(N)=O)c1C
InChIInChI=1S/C20H22N4O2/c1-13-7-5-6-8-18(13)24-14(2)9-16(15(24)3)10-17(11-21)20(26)23(4)12-19(22)25/h5-10H,12H2,1-4H3,(H2,22,25)
InChIKeyXLMKAPXRCZGJNI-UHFFFAOYSA-N
MW350.42 g/mol
LogP2.25
Rot. Bonds5

About N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide

N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (PubChem CID 91942372) has the molecular formula C20H22N4O2 and a molecular weight of 350.42 g/mol. Its IUPAC name is N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.

Molecular Properties

Compound NameN-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
PubChem CID91942372
Molecular FormulaC20H22N4O2
Molecular Weight350.42 g/mol
Exact Mass350.17
IUPAC NameN-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide
SMILESCc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)N(C)CC(N)=O)c1C
InChIInChI=1S/C20H22N4O2/c1-13-7-5-6-8-18(13)24-14(2)9-16(15(24)3)10-17(11-21)20(26)23(4)12-19(22)25/h5-10H,12H2,1-4H3,(H2,22,25)
InChIKeyXLMKAPXRCZGJNI-UHFFFAOYSA-N
XLogP2.25
TPSA92.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.42
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'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-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-(3-methylphenyl)prop-2-enamide
CID 2208588
2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-naphthalen-2-ylprop-2-enamide
CID 3708250
(Z)-2-cyano-3-(2,5-dimethyl-1-phenylpyrrol-3-yl)prop-2-enamide
CID 874046
(Z)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421131
2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3749229
(E)-2-cyano-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 2421129
2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoic acid
CID 3587586
(E)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2106679
propan-2-yl (Z)-2-cyano-3-(2,5-dimethyl-1-naphthalen-1-ylpyrrol-3-yl)prop-2-enoate
CID 2439637
(E)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-[[(2S)-oxolan-2-yl]methyl]prop-2-enamide
CID 2549927
2-cyano-3-[1-(2-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoic acid
CID 3471470
(E)-2-[1-(2-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]-3-[1-(2-fluorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enenitrile
CID 6077165

Frequently Asked Questions

What is the IUPAC name of N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The IUPAC name of N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide (CID 91942372) is N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide.
What is the SMILES notation for N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The canonical SMILES for N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is Cc1ccccc1-n1c(C)cc(C=C(C#N)C(=O)N(C)CC(N)=O)c1C.
What is the InChIKey of N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
The InChIKey is XLMKAPXRCZGJNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O2/c1-13-7-5-6-8-18(13)24-14(2)9-16(15(24)3)10-17(11-21)20(26)23(4)12-19(22)25/h5-10H,12H2,1-4H3,(H2,22,25).
What are the key properties of N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide?
N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide has a molecular weight of 350.42 g/mol, XLogP of 2.25, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-amino-2-oxoethyl)-2-cyano-3-[2,5-dimethyl-1-(2-methylphenyl)pyrrol-3-yl]-N-methylprop-2-enamide is sourced from PubChem (CID 91942372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).