1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide

C25H37N3O — CID 129286705

IUPAC1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(c2nc(-c3cccc(CCCCCCCCCCCC)c3)co2)CC1
InChIInChI=1S/C25H37N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(18-20)22-19-29-24(28-22)25(16-17-25)23(26)27/h12,14-15,18-19H,2-11,13,16-17H2,1H3,(H3,26,27)
InChIKeyZGJVVIZNAQFIIK-UHFFFAOYSA-N
MW395.59 g/mol
LogP6.77
Rot. Bonds14

About 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide

1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide (PubChem CID 129286705) has the molecular formula C25H37N3O and a molecular weight of 395.59 g/mol. Its IUPAC name is 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide.

Molecular Properties

Compound Name1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide
PubChem CID129286705
Molecular FormulaC25H37N3O
Molecular Weight395.59 g/mol
Exact Mass395.29
IUPAC Name1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide
SMILES[H]/N=C(\N)C1(c2nc(-c3cccc(CCCCCCCCCCCC)c3)co2)CC1
InChIInChI=1S/C25H37N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(18-20)22-19-29-24(28-22)25(16-17-25)23(26)27/h12,14-15,18-19H,2-11,13,16-17H2,1H3,(H3,26,27)
InChIKeyZGJVVIZNAQFIIK-UHFFFAOYSA-N
XLogP6.77
TPSA75.90 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds14
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500395.59
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide?
The IUPAC name of 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide (CID 129286705) is 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide.
What is the SMILES notation for 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide?
The canonical SMILES for 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide is [H]/N=C(\N)C1(c2nc(-c3cccc(CCCCCCCCCCCC)c3)co2)CC1.
What is the InChIKey of 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide?
The InChIKey is ZGJVVIZNAQFIIK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H37N3O/c1-2-3-4-5-6-7-8-9-10-11-13-20-14-12-15-21(18-20)22-19-29-24(28-22)25(16-17-25)23(26)27/h12,14-15,18-19H,2-11,13,16-17H2,1H3,(H3,26,27).
What are the key properties of 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide?
1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide has a molecular weight of 395.59 g/mol, XLogP of 6.77, 14 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-dodecylphenyl)-1,3-oxazol-2-yl]cyclopropane-1-carboximidamide is sourced from PubChem (CID 129286705), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).