N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide

C18H23N3O2 — CID 6905172

IUPACN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C
InChIInChI=1S/C18H23N3O2/c1-12(2)11-21-13(3)9-16(14(21)4)10-19-20-18(23)15-5-7-17(22)8-6-15/h5-10,12,22H,11H2,1-4H3,(H,20,23)/b19-10+
InChIKeyNJQRJIUOPABASE-VXLYETTFSA-N
MW313.40 g/mol
LogP3.23
Rot. Bonds5

About N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide

N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide (PubChem CID 6905172) has the molecular formula C18H23N3O2 and a molecular weight of 313.40 g/mol. Its IUPAC name is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide.

Molecular Properties

Compound NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
PubChem CID6905172
Molecular FormulaC18H23N3O2
Molecular Weight313.40 g/mol
Exact Mass313.18
IUPAC NameN-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide
SMILESCc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C
InChIInChI=1S/C18H23N3O2/c1-12(2)11-21-13(3)9-16(14(21)4)10-19-20-18(23)15-5-7-17(22)8-6-15/h5-10,12,22H,11H2,1-4H3,(H,20,23)/b19-10+
InChIKeyNJQRJIUOPABASE-VXLYETTFSA-N
XLogP3.23
TPSA66.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 53.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The IUPAC name of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide (CID 6905172) is N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide.
What is the SMILES notation for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The canonical SMILES for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide is Cc1cc(/C=N/NC(=O)c2ccc(O)cc2)c(C)n1CC(C)C.
What is the InChIKey of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
The InChIKey is NJQRJIUOPABASE-VXLYETTFSA-N. The full InChI is InChI=1S/C18H23N3O2/c1-12(2)11-21-13(3)9-16(14(21)4)10-19-20-18(23)15-5-7-17(22)8-6-15/h5-10,12,22H,11H2,1-4H3,(H,20,23)/b19-10+.
What are the key properties of N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide?
N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide has a molecular weight of 313.40 g/mol, XLogP of 3.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[2,5-dimethyl-1-(2-methylpropyl)pyrrol-3-yl]methylideneamino]-4-hydroxybenzamide is sourced from PubChem (CID 6905172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).