3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one

C18H18N4O2 — CID 168878874

IUPAC3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one
SMILESCOc1ccc(C/N=C/C2=C(N)CN(c3cccnc3)C2=O)cc1
InChIInChI=1S/C18H18N4O2/c1-24-15-6-4-13(5-7-15)9-21-11-16-17(19)12-22(18(16)23)14-3-2-8-20-10-14/h2-8,10-11H,9,12,19H2,1H3/b21-11+
InChIKeyJDFFIBKXSYQMST-SRZZPIQSSA-N
MW322.37 g/mol
LogP1.92
Rot. Bonds5

About 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one

3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one (PubChem CID 168878874) has the molecular formula C18H18N4O2 and a molecular weight of 322.37 g/mol. Its IUPAC name is 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one.

Molecular Properties

Compound Name3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one
PubChem CID168878874
Molecular FormulaC18H18N4O2
Molecular Weight322.37 g/mol
Exact Mass322.14
IUPAC Name3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one
SMILESCOc1ccc(C/N=C/C2=C(N)CN(c3cccnc3)C2=O)cc1
InChIInChI=1S/C18H18N4O2/c1-24-15-6-4-13(5-7-15)9-21-11-16-17(19)12-22(18(16)23)14-3-2-8-20-10-14/h2-8,10-11H,9,12,19H2,1H3/b21-11+
InChIKeyJDFFIBKXSYQMST-SRZZPIQSSA-N
XLogP1.92
TPSA80.81 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.37
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one?
The IUPAC name of 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one (CID 168878874) is 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one.
What is the SMILES notation for 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one?
The canonical SMILES for 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one is COc1ccc(C/N=C/C2=C(N)CN(c3cccnc3)C2=O)cc1.
What is the InChIKey of 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one?
The InChIKey is JDFFIBKXSYQMST-SRZZPIQSSA-N. The full InChI is InChI=1S/C18H18N4O2/c1-24-15-6-4-13(5-7-15)9-21-11-16-17(19)12-22(18(16)23)14-3-2-8-20-10-14/h2-8,10-11H,9,12,19H2,1H3/b21-11+.
What are the key properties of 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one?
3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one has a molecular weight of 322.37 g/mol, XLogP of 1.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-[(4-methoxyphenyl)methyliminomethyl]-1-pyridin-3-yl-2H-pyrrol-5-one is sourced from PubChem (CID 168878874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).