N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide

C21H27N5O — CID 46804372

IUPACN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCc1cc(/C=N/NC(=O)Cc2nc3ccccc3n2C)c(C)n1CC(C)C
InChIInChI=1S/C21H27N5O/c1-14(2)13-26-15(3)10-17(16(26)4)12-22-24-21(27)11-20-23-18-8-6-7-9-19(18)25(20)5/h6-10,12,14H,11,13H2,1-5H3,(H,24,27)/b22-12+
InChIKeyJFLZXTONEDGSMH-WSDLNYQXSA-N
MW365.48 g/mol
LogP3.34
Rot. Bonds6

About N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide

N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide (PubChem CID 46804372) has the molecular formula C21H27N5O and a molecular weight of 365.48 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
PubChem CID46804372
Molecular FormulaC21H27N5O
Molecular Weight365.48 g/mol
Exact Mass365.22
IUPAC NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
SMILESCc1cc(/C=N/NC(=O)Cc2nc3ccccc3n2C)c(C)n1CC(C)C
InChIInChI=1S/C21H27N5O/c1-14(2)13-26-15(3)10-17(16(26)4)12-22-24-21(27)11-20-23-18-8-6-7-9-19(18)25(20)5/h6-10,12,14H,11,13H2,1-5H3,(H,24,27)/b22-12+
InChIKeyJFLZXTONEDGSMH-WSDLNYQXSA-N
XLogP3.34
TPSA64.21 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1-methylbenzimidazol-2-yl)-N-[(E)-(3-methylphenyl)methylideneamino]acetamide
CID 18227477
N-[(E)-(2,3-dimethoxyphenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 18282815
2-(1-methylbenzimidazol-2-yl)-N-[(E)-(2-nitrophenyl)methylideneamino]acetamide
CID 42992725
N-[(4-acetamidophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 7043820
4-[(Z)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 29171729
4-[(E)-[[2-(1-methylbenzimidazol-2-yl)acetyl]hydrazinylidene]methyl]benzoic acid
CID 18267442
(Z)-2-cyano-3-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]-N-[2-(1-methylbenzimidazol-2-yl)ethyl]prop-2-enamide
CID 86950846
N-[(Z)-(2,5-dimethyl-1-propan-2-ylpyrrol-3-yl)methylideneamino]-2-(2-methylbenzimidazol-1-yl)acetamide
CID 9147924
2-(1-methylbenzimidazol-2-yl)-N-[(E)-pyridin-3-ylmethylideneamino]acetamide
CID 42992721
N-[(E)-(5-chloro-2-hydroxy-3-nitrophenyl)methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 135562544
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide
CID 4840051
3-[(2Z)-2-[[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylidene]hydrazinyl]benzoic acid
CID 8011552

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide (CID 46804372) is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide is Cc1cc(/C=N/NC(=O)Cc2nc3ccccc3n2C)c(C)n1CC(C)C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
The InChIKey is JFLZXTONEDGSMH-WSDLNYQXSA-N. The full InChI is InChI=1S/C21H27N5O/c1-14(2)13-26-15(3)10-17(16(26)4)12-22-24-21(27)11-20-23-18-8-6-7-9-19(18)25(20)5/h6-10,12,14H,11,13H2,1-5H3,(H,24,27)/b22-12+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide?
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide has a molecular weight of 365.48 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-2-(1-methylbenzimidazol-2-yl)acetamide is sourced from PubChem (CID 46804372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).