tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate

C22H30FN3O2 — CID 140659151

IUPACtert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate
SMILESCC(C)(C)NC1C=C/C(=N\Cc2ccc(F)cc2)CC1=NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O2/c1-21(2,3)26-18-12-11-17(24-14-15-7-9-16(23)10-8-15)13-19(18)25-20(27)28-22(4,5)6/h7-12,18,26H,13-14H2,1-6H3/b24-17+,25-19?
InChIKeyZBMUCLOYLURDAS-ZKMBXKCZSA-N
MW387.50 g/mol
LogP4.86
Rot. Bonds3

About tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate

tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate (PubChem CID 140659151) has the molecular formula C22H30FN3O2 and a molecular weight of 387.50 g/mol. Its IUPAC name is tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate.

Molecular Properties

Compound Nametert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate
PubChem CID140659151
Molecular FormulaC22H30FN3O2
Molecular Weight387.50 g/mol
Exact Mass387.23
IUPAC Nametert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate
SMILESCC(C)(C)NC1C=C/C(=N\Cc2ccc(F)cc2)CC1=NC(=O)OC(C)(C)C
InChIInChI=1S/C22H30FN3O2/c1-21(2,3)26-18-12-11-17(24-14-15-7-9-16(23)10-8-15)13-19(18)25-20(27)28-22(4,5)6/h7-12,18,26H,13-14H2,1-6H3/b24-17+,25-19?
InChIKeyZBMUCLOYLURDAS-ZKMBXKCZSA-N
XLogP4.86
TPSA63.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.50
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl N-[4-[(3,5-difluorophenyl)methylamino]cyclohexyl]carbamate
CID 172434808
Tert-butyl 4-(4-fluorobenzylamino)butylcarbamate
CID 10957433
(3S,4R)-tert-Butyl 4-(benzylamino)-3-fluoropiperidine-1-carboxylate
CID 10733616
rel-(3R,4R)-4-Benzylamino-1-[tert-butoxycarbonyl]-3-fluoropiperidine
CID 10852331
cis-4-Benzylamino-1-tert-butoxycarbonyl-3-fluoropiperidine
CID 11312869
tert-Butyl 4-((4-fluorobenzyl)amino)piperidine-1-carboxylate
CID 15380709
tert-Butyl 1-(2-fluorobenzyl)piperidin-4-ylcarbamate
CID 21026559
tert-Butyl 1-(3-fluorobenzyl)piperidin-4-ylcarbamate
CID 21026560
Tert-butyl 4-(benzylamino)-3-fluoropiperidine-1-carboxylate
CID 21948938
Tert-butyl 3-(1-(3-fluorophenyl)ethylamino)propylcarbamate
CID 22182428
1-Boc-4-(3-fluorobenzylamino)piperidine
CID 42880208
tert-Butyl 1-(4-fluorobenzyl)piperidin-4-ylcarbamate
CID 44120592

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate?
The IUPAC name of tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate (CID 140659151) is tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate.
What is the SMILES notation for tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate?
The canonical SMILES for tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate is CC(C)(C)NC1C=C/C(=N\Cc2ccc(F)cc2)CC1=NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate?
The InChIKey is ZBMUCLOYLURDAS-ZKMBXKCZSA-N. The full InChI is InChI=1S/C22H30FN3O2/c1-21(2,3)26-18-12-11-17(24-14-15-7-9-16(23)10-8-15)13-19(18)25-20(27)28-22(4,5)6/h7-12,18,26H,13-14H2,1-6H3/b24-17+,25-19?.
What are the key properties of tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate?
tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate has a molecular weight of 387.50 g/mol, XLogP of 4.86, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[2-(tert-butylamino)-5-[(4-fluorophenyl)methylimino]cyclohex-3-en-1-ylidene]carbamate is sourced from PubChem (CID 140659151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).