1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one

C21H27N5O3 — CID 155526876

IUPAC1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
SMILESCC(CCOc1ccc(/C=N/O)cc1)CCN1CCN(c2ccnc(N)c2)C1=O
InChIInChI=1S/C21H27N5O3/c1-16(8-13-29-19-4-2-17(3-5-19)15-24-28)7-10-25-11-12-26(21(25)27)18-6-9-23-20(22)14-18/h2-6,9,14-16,28H,7-8,10-13H2,1H3,(H2,22,23)/b24-15+
InChIKeyCSLOLDWDZXBAQC-BUVRLJJBSA-N
MW397.48 g/mol
LogP3.21
Rot. Bonds9

About 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one

1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one (PubChem CID 155526876) has the molecular formula C21H27N5O3 and a molecular weight of 397.48 g/mol. Its IUPAC name is 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one.

Molecular Properties

Compound Name1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
PubChem CID155526876
Molecular FormulaC21H27N5O3
Molecular Weight397.48 g/mol
Exact Mass397.21
IUPAC Name1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one
SMILESCC(CCOc1ccc(/C=N/O)cc1)CCN1CCN(c2ccnc(N)c2)C1=O
InChIInChI=1S/C21H27N5O3/c1-16(8-13-29-19-4-2-17(3-5-19)15-24-28)7-10-25-11-12-26(21(25)27)18-6-9-23-20(22)14-18/h2-6,9,14-16,28H,7-8,10-13H2,1H3,(H2,22,23)/b24-15+
InChIKeyCSLOLDWDZXBAQC-BUVRLJJBSA-N
XLogP3.21
TPSA104.28 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.48
LogP ≤ 53.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one?
The IUPAC name of 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one (CID 155526876) is 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one.
What is the SMILES notation for 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one?
The canonical SMILES for 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one is CC(CCOc1ccc(/C=N/O)cc1)CCN1CCN(c2ccnc(N)c2)C1=O.
What is the InChIKey of 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one?
The InChIKey is CSLOLDWDZXBAQC-BUVRLJJBSA-N. The full InChI is InChI=1S/C21H27N5O3/c1-16(8-13-29-19-4-2-17(3-5-19)15-24-28)7-10-25-11-12-26(21(25)27)18-6-9-23-20(22)14-18/h2-6,9,14-16,28H,7-8,10-13H2,1H3,(H2,22,23)/b24-15+.
What are the key properties of 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one?
1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one has a molecular weight of 397.48 g/mol, XLogP of 3.21, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-amino-4-pyridinyl)-3-[5-[4-[(E)-hydroxyiminomethyl]phenoxy]-3-methylpentyl]imidazolidin-2-one is sourced from PubChem (CID 155526876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).