N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine

C22H25N3 — CID 126234909

IUPACN-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine
SMILESCC[C@H](C)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C22H25N3/c1-5-16(2)19-9-11-21(12-10-19)24-15-20-14-17(3)25(18(20)4)22-8-6-7-13-23-22/h6-16H,5H2,1-4H3/b24-15+/t16-/m0/s1
InChIKeyCYPRPPMMVKFKCI-WTJYETQFSA-N
MW331.46 g/mol
LogP5.75
Rot. Bonds5

About N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine

N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine (PubChem CID 126234909) has the molecular formula C22H25N3 and a molecular weight of 331.46 g/mol. Its IUPAC name is N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine.

Molecular Properties

Compound NameN-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine
PubChem CID126234909
Molecular FormulaC22H25N3
Molecular Weight331.46 g/mol
Exact Mass331.20
IUPAC NameN-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine
SMILESCC[C@H](C)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1
InChIInChI=1S/C22H25N3/c1-5-16(2)19-9-11-21(12-10-19)24-15-20-14-17(3)25(18(20)4)22-8-6-7-13-23-22/h6-16H,5H2,1-4H3/b24-15+/t16-/m0/s1
InChIKeyCYPRPPMMVKFKCI-WTJYETQFSA-N
XLogP5.75
TPSA30.18 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500331.46
LogP ≤ 55.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
The IUPAC name of N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine (CID 126234909) is N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine.
What is the SMILES notation for N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
The canonical SMILES for N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine is CC[C@H](C)c1ccc(/N=C/c2cc(C)n(-c3ccccn3)c2C)cc1.
What is the InChIKey of N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
The InChIKey is CYPRPPMMVKFKCI-WTJYETQFSA-N. The full InChI is InChI=1S/C22H25N3/c1-5-16(2)19-9-11-21(12-10-19)24-15-20-14-17(3)25(18(20)4)22-8-6-7-13-23-22/h6-16H,5H2,1-4H3/b24-15+/t16-/m0/s1.
What are the key properties of N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine?
N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine has a molecular weight of 331.46 g/mol, XLogP of 5.75, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(2S)-butan-2-yl]phenyl]-1-(2,5-dimethyl-1-pyridin-2-ylpyrrol-3-yl)methanimine is sourced from PubChem (CID 126234909), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).