(E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine

C17H24N2O — CID 177051299

IUPAC(E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C1CC1
InChIInChI=1S/C17H24N2O/c1-11(2)13(10-15(18-3)12-8-9-12)17-19-14-6-4-5-7-16(14)20-17/h10-12H,4-9H2,1-3H3/b13-10+,18-15-
InChIKeyZFRDGFPZPXFCAP-QXNUKGGDSA-N
MW272.39 g/mol
LogP4.07
Rot. Bonds4

About (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine

(E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine (PubChem CID 177051299) has the molecular formula C17H24N2O and a molecular weight of 272.39 g/mol. Its IUPAC name is (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine.

Molecular Properties

Compound Name(E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine
PubChem CID177051299
Molecular FormulaC17H24N2O
Molecular Weight272.39 g/mol
Exact Mass272.19
IUPAC Name(E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine
SMILESC/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C1CC1
InChIInChI=1S/C17H24N2O/c1-11(2)13(10-15(18-3)12-8-9-12)17-19-14-6-4-5-7-16(14)20-17/h10-12H,4-9H2,1-3H3/b13-10+,18-15-
InChIKeyZFRDGFPZPXFCAP-QXNUKGGDSA-N
XLogP4.07
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.39
LogP ≤ 54.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-amino-4,4-difluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051575
(E)-3-amino-4,4,4-trifluoro-2-[(E)-trifluoromethyliminomethyl]but-2-enamide;(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051651
(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide;ethane
CID 177051807
(2E,4E,6E)-5-fluorodeca-2,4,6-trien-2-amine;2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040557
(E)-2,2-difluoro-N,6-dimethyl-5-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hept-4-en-3-imine
CID 177051349
(E)-1,1,1-trifluoro-N,5-dimethyl-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)hex-3-en-2-imine
CID 177051577
(Z)-4-amino-N-[2-[(E)-1-cyclopropyl-4-methyl-1-methyliminopent-2-en-3-yl]-4,5,6,7-tetrahydro-1,3-benzoxazol-7-yl]-5,5,5-trifluoro-2-methyliminopent-3-enamide
CID 177051808
2-[(2E,4Z,6E)-6-cyclopropyl-3-fluoronona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040105
2-[(2Z,4E,6Z)-6-(trifluoromethyl)nona-2,4,6-trien-4-yl]-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 178040376
[(2E,4Z,6Z)-4-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)-6-(trifluoromethyl)nona-2,4,6-trien-3-yl]phosphane
CID 178040886
5-methyl-2-[(2E)-penta-2,4-dien-2-yl]-4-propyl-1,3-oxazole
CID 134580646
2-Butan-2-yl-4,5,6,7-tetrahydro-1,3-benzoxazole
CID 141993230

Frequently Asked Questions

What is the IUPAC name of (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine?
The IUPAC name of (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine (CID 177051299) is (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine.
What is the SMILES notation for (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine?
The canonical SMILES for (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine is C/N=C(/C=C(/c1nc2c(o1)CCCC2)C(C)C)C1CC1.
What is the InChIKey of (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine?
The InChIKey is ZFRDGFPZPXFCAP-QXNUKGGDSA-N. The full InChI is InChI=1S/C17H24N2O/c1-11(2)13(10-15(18-3)12-8-9-12)17-19-14-6-4-5-7-16(14)20-17/h10-12H,4-9H2,1-3H3/b13-10+,18-15-.
What are the key properties of (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine?
(E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine has a molecular weight of 272.39 g/mol, XLogP of 4.07, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-1-cyclopropyl-N,4-dimethyl-3-(4,5,6,7-tetrahydro-1,3-benzoxazol-2-yl)pent-2-en-1-imine is sourced from PubChem (CID 177051299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).