2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one

C19H20N4O — CID 141291746

IUPAC2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one
SMILESNc1ccc(C=C2CCC(=Cc3ccc(N)cc3N)C2=O)c(N)c1
InChIInChI=1S/C19H20N4O/c20-15-5-3-11(17(22)9-15)7-13-1-2-14(19(13)24)8-12-4-6-16(21)10-18(12)23/h3-10H,1-2,20-23H2
InChIKeyXNPMZRHPMHKPGT-UHFFFAOYSA-N
MW320.40 g/mol
LogP2.85
Rot. Bonds2

About 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one

2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one (PubChem CID 141291746) has the molecular formula C19H20N4O and a molecular weight of 320.40 g/mol. Its IUPAC name is 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one.

Molecular Properties

Compound Name2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one
PubChem CID141291746
Molecular FormulaC19H20N4O
Molecular Weight320.40 g/mol
Exact Mass320.16
IUPAC Name2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one
SMILESNc1ccc(C=C2CCC(=Cc3ccc(N)cc3N)C2=O)c(N)c1
InChIInChI=1S/C19H20N4O/c20-15-5-3-11(17(22)9-15)7-13-1-2-14(19(13)24)8-12-4-6-16(21)10-18(12)23/h3-10H,1-2,20-23H2
InChIKeyXNPMZRHPMHKPGT-UHFFFAOYSA-N
XLogP2.85
TPSA121.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.40
LogP ≤ 52.85
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_one_ene_A(57)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one?
The IUPAC name of 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one (CID 141291746) is 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one.
What is the SMILES notation for 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one?
The canonical SMILES for 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one is Nc1ccc(C=C2CCC(=Cc3ccc(N)cc3N)C2=O)c(N)c1.
What is the InChIKey of 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one?
The InChIKey is XNPMZRHPMHKPGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N4O/c20-15-5-3-11(17(22)9-15)7-13-1-2-14(19(13)24)8-12-4-6-16(21)10-18(12)23/h3-10H,1-2,20-23H2.
What are the key properties of 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one?
2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one has a molecular weight of 320.40 g/mol, XLogP of 2.85, 2 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis[(2,4-diaminophenyl)methylidene]cyclopentan-1-one is sourced from PubChem (CID 141291746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).