(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide

C22H19N5O3 — CID 126213837

IUPAC(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
SMILESCc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O3/c1-15-11-18(16(2)26(15)19-9-6-10-20(12-19)27(29)30)14-24-25-22(28)21(13-23)17-7-4-3-5-8-17/h3-12,14,21H,1-2H3,(H,25,28)/b24-14-/t21-/m0/s1
InChIKeyYZBSLBUUVMQAOV-ZJVWCJDDSA-N
MW401.43 g/mol
LogP3.76
Rot. Bonds6

About (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide

(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide (PubChem CID 126213837) has the molecular formula C22H19N5O3 and a molecular weight of 401.43 g/mol. Its IUPAC name is (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound Name(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
PubChem CID126213837
Molecular FormulaC22H19N5O3
Molecular Weight401.43 g/mol
Exact Mass401.15
IUPAC Name(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
SMILESCc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C22H19N5O3/c1-15-11-18(16(2)26(15)19-9-6-10-20(12-19)27(29)30)14-24-25-22(28)21(13-23)17-7-4-3-5-8-17/h3-12,14,21H,1-2H3,(H,25,28)/b24-14-/t21-/m0/s1
InChIKeyYZBSLBUUVMQAOV-ZJVWCJDDSA-N
XLogP3.76
TPSA113.32 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.43
LogP ≤ 53.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
1-[[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 3486460
butyl 4-[3-[(Z)-[[(2R)-2-cyano-2-phenylacetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]benzoate
CID 126203741
(Z)-3-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]-2-phenylprop-2-enenitrile
CID 775550
1-[[2,5-dimethyl-1-(4-nitrophenyl)pyrrol-3-yl]methylideneamino]-3-(2-methylphenyl)urea
CID 4012658
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
2-bromo-N-[(E)-[2,5-dimethyl-1-[4-(4-nitrophenyl)phenyl]pyrrol-3-yl]methylideneamino]benzamide
CID 17245347
2-cyano-N-(3-nitrophenyl)-2-phenylacetamide
CID 62877185
N-[[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-5-nitro-1-benzothiophene-2-carboxamide
CID 3455564
(2S)-N-[(Z)-[1-(3,4-dimethylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxy-2-phenylacetamide
CID 94838551
2-bromo-N-[(Z)-[2,5-dimethyl-1-(2-methyl-5-nitrophenyl)pyrrol-3-yl]methylideneamino]benzamide
CID 29147049
N-[(Z)-[1-(3-methoxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(2-nitrophenyl)acetamide
CID 6041044

Frequently Asked Questions

What is the IUPAC name of (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide (CID 126213837) is (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide is Cc1cc(/C=N\NC(=O)[C@@H](C#N)c2ccccc2)c(C)n1-c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is YZBSLBUUVMQAOV-ZJVWCJDDSA-N. The full InChI is InChI=1S/C22H19N5O3/c1-15-11-18(16(2)26(15)19-9-6-10-20(12-19)27(29)30)14-24-25-22(28)21(13-23)17-7-4-3-5-8-17/h3-12,14,21H,1-2H3,(H,25,28)/b24-14-/t21-/m0/s1.
What are the key properties of (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide?
(2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 401.43 g/mol, XLogP of 3.76, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-cyano-N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126213837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).