N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine

C25H38N2O — CID 144677324

IUPACN-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine
SMILESCCCC/C(C)=N/C1=C(\C(C)CC)C/C=C\c2nc(CCCC)oc2C\C=C/1
InChIInChI=1S/C25H38N2O/c1-6-9-13-20(5)26-22-15-12-17-24-23(27-25(28-24)18-10-7-2)16-11-14-21(22)19(4)8-3/h11-12,15-16,19H,6-10,13-14,17-18H2,1-5H3/b15-12-,16-11-,22-21-,26-20+
InChIKeyMOPLKRWWXWXLQN-MKKHBMNFSA-N
MW382.59 g/mol
LogP7.48
Rot. Bonds9

About N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine

N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine (PubChem CID 144677324) has the molecular formula C25H38N2O and a molecular weight of 382.59 g/mol. Its IUPAC name is N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine.

Molecular Properties

Compound NameN-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine
PubChem CID144677324
Molecular FormulaC25H38N2O
Molecular Weight382.59 g/mol
Exact Mass382.30
IUPAC NameN-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine
SMILESCCCC/C(C)=N/C1=C(\C(C)CC)C/C=C\c2nc(CCCC)oc2C\C=C/1
InChIInChI=1S/C25H38N2O/c1-6-9-13-20(5)26-22-15-12-17-24-23(27-25(28-24)18-10-7-2)16-11-14-21(22)19(4)8-3/h11-12,15-16,19H,6-10,13-14,17-18H2,1-5H3/b15-12-,16-11-,22-21-,26-20+
InChIKeyMOPLKRWWXWXLQN-MKKHBMNFSA-N
XLogP7.48
TPSA38.39 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500382.59
LogP ≤ 57.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine with MolForge

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Related Compounds

4-[3-(Difluoromethyl)-2,3-dihydroquinolin-7-yl]-5-methyl-2-(5-methylhepta-3,5-dien-2-yl)-1,3-oxazole
CID 123367918
Ethane;2-methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292477
2-Methyl-5-(trifluoromethyl)-6,7-dihydro-1,3-benzoxazole
CID 142292478
2,6-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363971
2,5-Dimethyl-6,7-dihydro-1,3-benzoxazole
CID 90363986
2,5-Dimethyl-4-pent-2-en-3-yl-1,3-oxazole
CID 90849363
5-Butan-2-yl-4-(3-tert-butyl-3-methylpenta-1,4-dienyl)-2-methyl-1,3-oxazole
CID 91464198
4-Ethenyl-5-pent-2-en-3-yl-2-propan-2-yl-1,3-oxazole
CID 91529250
2-methyl-6,6a-dihydro-5aH-cyclopropa[g][1,3]benzoxazole
CID 117634161
2-Methyl-5-(2-methylbut-3-en-2-yl)-4-(3-methylbut-1-en-2-yl)-1,3-oxazole
CID 123149554
2-Ethyl-6,7-dihydro-1,3-benzoxazole
CID 123666826
ethane;ethene;2-methyl-4-[(2Z,4Z)-4-methylhepta-2,4-dienyl]-5-prop-2-enyl-1,3-oxazole;(E)-pent-2-ene
CID 141797796

Frequently Asked Questions

What is the IUPAC name of N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine?
The IUPAC name of N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine (CID 144677324) is N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine.
What is the SMILES notation for N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine?
The canonical SMILES for N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine is CCCC/C(C)=N/C1=C(\C(C)CC)C/C=C\c2nc(CCCC)oc2C\C=C/1.
What is the InChIKey of N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine?
The InChIKey is MOPLKRWWXWXLQN-MKKHBMNFSA-N. The full InChI is InChI=1S/C25H38N2O/c1-6-9-13-20(5)26-22-15-12-17-24-23(27-25(28-24)18-10-7-2)16-11-14-21(22)19(4)8-3/h11-12,15-16,19H,6-10,13-14,17-18H2,1-5H3/b15-12-,16-11-,22-21-,26-20+.
What are the key properties of N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine?
N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine has a molecular weight of 382.59 g/mol, XLogP of 7.48, 9 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4Z,7Z,9Z)-7-butan-2-yl-2-butyl-6,11-dihydrocyclodeca[d][1,3]oxazol-8-yl]hexan-2-imine is sourced from PubChem (CID 144677324), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).