2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine

C44H54N8O4 — CID 172928817

IUPAC2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine
SMILESCC(Oc1ccccc1-c1cccnc1)C1=NCCN1.CC(Oc1ccccc1/C=N/O)C1=NCCN1.CC(Oc1ccccc1C1CCCC1)C1=NCCN1
InChIInChI=1S/C16H17N3O.C16H22N2O.C12H15N3O2/c1-12(16-18-9-10-19-16)20-15-7-3-2-6-14(15)13-5-4-8-17-11-13;1-12(16-17-10-11-18-16)19-15-9-5-4-8-14(15)13-6-2-3-7-13;1-9(12-13-6-7-14-12)17-11-5-3-2-4-10(11)8-15-16/h2-8,11-12H,9-10H2,1H3,(H,18,19);4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,17,18);2-5,8-9,16H,6-7H2,1H3,(H,13,14)/b;;15-8+
InChIKeyPWQMVCQNROFPED-CDMUMGNPSA-N
MW758.97 g/mol
LogP6.89
Rot. Bonds12

About 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine

2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine (PubChem CID 172928817) has the molecular formula C44H54N8O4 and a molecular weight of 758.97 g/mol. Its IUPAC name is 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine.

Molecular Properties

Compound Name2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine
PubChem CID172928817
Molecular FormulaC44H54N8O4
Molecular Weight758.97 g/mol
Exact Mass758.43
IUPAC Name2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine
SMILESCC(Oc1ccccc1-c1cccnc1)C1=NCCN1.CC(Oc1ccccc1/C=N/O)C1=NCCN1.CC(Oc1ccccc1C1CCCC1)C1=NCCN1
InChIInChI=1S/C16H17N3O.C16H22N2O.C12H15N3O2/c1-12(16-18-9-10-19-16)20-15-7-3-2-6-14(15)13-5-4-8-17-11-13;1-12(16-17-10-11-18-16)19-15-9-5-4-8-14(15)13-6-2-3-7-13;1-9(12-13-6-7-14-12)17-11-5-3-2-4-10(11)8-15-16/h2-8,11-12H,9-10H2,1H3,(H,18,19);4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,17,18);2-5,8-9,16H,6-7H2,1H3,(H,13,14)/b;;15-8+
InChIKeyPWQMVCQNROFPED-CDMUMGNPSA-N
XLogP6.89
TPSA146.34 Ų
H-Bond Donors4
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500758.97
LogP ≤ 56.89
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1012

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 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine?
The IUPAC name of 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine (CID 172928817) is 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine.
What is the SMILES notation for 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine?
The canonical SMILES for 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine is CC(Oc1ccccc1-c1cccnc1)C1=NCCN1.CC(Oc1ccccc1/C=N/O)C1=NCCN1.CC(Oc1ccccc1C1CCCC1)C1=NCCN1.
What is the InChIKey of 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine?
The InChIKey is PWQMVCQNROFPED-CDMUMGNPSA-N. The full InChI is InChI=1S/C16H17N3O.C16H22N2O.C12H15N3O2/c1-12(16-18-9-10-19-16)20-15-7-3-2-6-14(15)13-5-4-8-17-11-13;1-12(16-17-10-11-18-16)19-15-9-5-4-8-14(15)13-6-2-3-7-13;1-9(12-13-6-7-14-12)17-11-5-3-2-4-10(11)8-15-16/h2-8,11-12H,9-10H2,1H3,(H,18,19);4-5,8-9,12-13H,2-3,6-7,10-11H2,1H3,(H,17,18);2-5,8-9,16H,6-7H2,1H3,(H,13,14)/b;;15-8+.
What are the key properties of 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine?
2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine has a molecular weight of 758.97 g/mol, XLogP of 6.89, 12 rotatable bonds, 4 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-cyclopentylphenoxy)ethyl]-4,5-dihydro-1H-imidazole;(NE)-N-[[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]methylidene]hydroxylamine;3-[2-[1-(4,5-dihydro-1H-imidazol-2-yl)ethoxy]phenyl]pyridine is sourced from PubChem (CID 172928817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).