N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide

C25H29N3O — CID 126007032

IUPACN-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
SMILESCc1cc(/C=N/NC(=O)Cc2ccccc2)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N3O/c1-18-15-21(17-26-27-24(29)16-20-9-7-6-8-10-20)19(2)28(18)23-13-11-22(12-14-23)25(3,4)5/h6-15,17H,16H2,1-5H3,(H,27,29)/b26-17+
InChIKeySXKFYWVEJKEIEZ-YZSQISJMSA-N
MW387.53 g/mol
LogP5.08
Rot. Bonds5

About N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide

N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide (PubChem CID 126007032) has the molecular formula C25H29N3O and a molecular weight of 387.53 g/mol. Its IUPAC name is N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide.

Molecular Properties

Compound NameN-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
PubChem CID126007032
Molecular FormulaC25H29N3O
Molecular Weight387.53 g/mol
Exact Mass387.23
IUPAC NameN-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
SMILESCc1cc(/C=N/NC(=O)Cc2ccccc2)c(C)n1-c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C25H29N3O/c1-18-15-21(17-26-27-24(29)16-20-9-7-6-8-10-20)19(2)28(18)23-13-11-22(12-14-23)25(3,4)5/h6-15,17H,16H2,1-5H3,(H,27,29)/b26-17+
InChIKeySXKFYWVEJKEIEZ-YZSQISJMSA-N
XLogP5.08
TPSA46.39 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500387.53
LogP ≤ 55.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-[(Z)-[1-(4-iodophenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126005475
[4-[2,5-dimethyl-3-[(E)-[(2-phenylacetyl)hydrazinylidene]methyl]pyrrol-1-yl]phenyl] acetate
CID 96843766
N-[[1-(3-bromo-4-methylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-(4-tert-butylphenyl)acetamide
CID 3937607
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-hydroxybenzamide
CID 3650834
2-[4-[3-[(E)-[[2-(4-bromophenyl)acetyl]hydrazinylidene]methyl]-2,5-dimethylpyrrol-1-yl]phenyl]acetic acid
CID 19061468
ethyl N-[(1R)-3-[(2Z)-2-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylidene]hydrazinyl]-3-oxo-1-phenylpropyl]carbamate
CID 126003842
2-anilino-N-[(Z)-[2,5-dimethyl-1-(4-methylphenyl)pyrrol-3-yl]methylideneamino]acetamide
CID 7933354
N-[(Z)-[2,5-dimethyl-1-(3-nitrophenyl)pyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 94845582
N-[[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-methoxybenzamide
CID 4605846
2-hydroxy-N-[(Z)-[1-(4-hydroxyphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2,2-diphenylacetamide
CID 5452947
N-[(2,5-dimethyl-1-phenylpyrrol-3-yl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 3929054
N-[(E)-[1-[4-(2,4-dinitrophenoxy)phenyl]-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide
CID 126002192

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The IUPAC name of N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide (CID 126007032) is N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide.
What is the SMILES notation for N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The canonical SMILES for N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide is Cc1cc(/C=N/NC(=O)Cc2ccccc2)c(C)n1-c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
The InChIKey is SXKFYWVEJKEIEZ-YZSQISJMSA-N. The full InChI is InChI=1S/C25H29N3O/c1-18-15-21(17-26-27-24(29)16-20-9-7-6-8-10-20)19(2)28(18)23-13-11-22(12-14-23)25(3,4)5/h6-15,17H,16H2,1-5H3,(H,27,29)/b26-17+.
What are the key properties of N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide?
N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide has a molecular weight of 387.53 g/mol, XLogP of 5.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[1-(4-tert-butylphenyl)-2,5-dimethylpyrrol-3-yl]methylideneamino]-2-phenylacetamide is sourced from PubChem (CID 126007032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).