5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile

C18H22N4O2 — CID 4502261

IUPAC5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCCCCOc1ccccc1C=NNc1oc(C(C)C)nc1C#N
InChIInChI=1S/C18H22N4O2/c1-4-5-10-23-16-9-7-6-8-14(16)12-20-22-18-15(11-19)21-17(24-18)13(2)3/h6-9,12-13,22H,4-5,10H2,1-3H3
InChIKeyGDQWHTCGMDHEOT-UHFFFAOYSA-N
MW326.40 g/mol
LogP4.29
Rot. Bonds8

About 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile

5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile (PubChem CID 4502261) has the molecular formula C18H22N4O2 and a molecular weight of 326.40 g/mol. Its IUPAC name is 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
PubChem CID4502261
Molecular FormulaC18H22N4O2
Molecular Weight326.40 g/mol
Exact Mass326.17
IUPAC Name5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
SMILESCCCCOc1ccccc1C=NNc1oc(C(C)C)nc1C#N
InChIInChI=1S/C18H22N4O2/c1-4-5-10-23-16-9-7-6-8-14(16)12-20-22-18-15(11-19)21-17(24-18)13(2)3/h6-9,12-13,22H,4-5,10H2,1-3H3
InChIKeyGDQWHTCGMDHEOT-UHFFFAOYSA-N
XLogP4.29
TPSA83.44 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.40
LogP ≤ 54.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-[2-[(4-ethylphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 4502080
5-[2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-pentan-3-yl-1,3-oxazole-4-carbonitrile
CID 4700410
5-[(2Z)-2-[(3,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6130106
2-pentan-3-yl-5-[2-[(4-propan-2-ylphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 4700384
5-[(2Z)-2-[(2,4-dimethoxyphenyl)methylidene]hydrazinyl]-2-heptyl-1,3-oxazole-4-carbonitrile
CID 98207166
2-pentan-3-yl-5-[2-[(4-prop-2-enoxyphenyl)methylidene]hydrazinyl]-1,3-oxazole-4-carbonitrile
CID 4700416
N-[(Z)-(2-butoxyphenyl)methylideneamino]-4-methyl-1,3-thiazol-2-amine
CID 42459776
5-[(2Z)-2-[(6-methyl-4-oxochromen-3-yl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile
CID 6129832
N-[(E)-(2-pentoxyphenyl)methylideneamino]methanamine
CID 110338518
4-methyl-N-[(Z)-(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 42421877
4-methyl-N-[(2-pentoxyphenyl)methylideneamino]-1,3-thiazol-2-amine
CID 74170462
N-[(2-butoxyphenyl)methylideneamino]-5-nitropyridin-2-amine
CID 3637125

Frequently Asked Questions

What is the IUPAC name of 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The IUPAC name of 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile (CID 4502261) is 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile is CCCCOc1ccccc1C=NNc1oc(C(C)C)nc1C#N.
What is the InChIKey of 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
The InChIKey is GDQWHTCGMDHEOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O2/c1-4-5-10-23-16-9-7-6-8-14(16)12-20-22-18-15(11-19)21-17(24-18)13(2)3/h6-9,12-13,22H,4-5,10H2,1-3H3.
What are the key properties of 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile?
5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile has a molecular weight of 326.40 g/mol, XLogP of 4.29, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-[(2-butoxyphenyl)methylidene]hydrazinyl]-2-propan-2-yl-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 4502261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).