tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate

C25H32FN3O5 — CID 91052053

IUPACtert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccc(C(N)=NOCc2ccc(F)cc2)cc1)C(C)(C)C
InChIInChI=1S/C25H32FN3O5/c1-24(2,3)29(23(31)34-25(4,5)6)22(30)32-15-17-7-11-19(12-8-17)21(27)28-33-16-18-9-13-20(26)14-10-18/h7-14H,15-16H2,1-6H3,(H2,27,28)
InChIKeyQIDAAUUZWQPHDK-UHFFFAOYSA-N
MW473.55 g/mol
LogP5.34
Rot. Bonds6

About tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate

tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate (PubChem CID 91052053) has the molecular formula C25H32FN3O5 and a molecular weight of 473.55 g/mol. Its IUPAC name is tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate
PubChem CID91052053
Molecular FormulaC25H32FN3O5
Molecular Weight473.55 g/mol
Exact Mass473.23
IUPAC Nametert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate
SMILESCC(C)(C)OC(=O)N(C(=O)OCc1ccc(C(N)=NOCc2ccc(F)cc2)cc1)C(C)(C)C
InChIInChI=1S/C25H32FN3O5/c1-24(2,3)29(23(31)34-25(4,5)6)22(30)32-15-17-7-11-19(12-8-17)21(27)28-33-16-18-9-13-20(26)14-10-18/h7-14H,15-16H2,1-6H3,(H2,27,28)
InChIKeyQIDAAUUZWQPHDK-UHFFFAOYSA-N
XLogP5.34
TPSA103.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.55
LogP ≤ 55.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(Z)-[amino-(4-fluorophenyl)methylidene]amino]oxy-N-[2-(4-fluorophenyl)ethyl]acetamide
CID 51228335
tert-butyl 4-[[(Z)-(5-fluoro-2-oxo-1H-indol-3-ylidene)amino]oxymethyl]benzoate
CID 172640497
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-oxopropanoate
CID 19292023
(4-fluorophenyl)methyl acetate
CID 14793785
N'-[(4-fluorophenyl)methoxy]-4-(pyridin-3-ylmethoxy)benzenecarboximidamide
CID 60602599
tert-butyl N-[(4-fluorophenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonylamino]carbamate
CID 86280094
(4-fluorophenyl)methyl 3,3,3-trifluoro-2-methyl-2-(trifluoromethyl)propanoate
CID 71672754
[(Z)-[amino-(4-fluorophenyl)methylidene]amino] 2-chloroacetate
CID 7363991
4-(hydroxymethyl)-N'-phenylmethoxybenzenecarboximidamide
CID 74062145
tert-butyl (NZ)-N-[amino-(4-ethylphenyl)methylidene]carbamate
CID 82480274
3-[(Z)-N'-phenylmethoxycarbamimidoyl]benzoic acid
CID 142953452
ethyl (2Z)-2-[(4-fluorophenyl)methoxyimino]-3-oxobutanoate
CID 23315729

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate (CID 91052053) is tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate is CC(C)(C)OC(=O)N(C(=O)OCc1ccc(C(N)=NOCc2ccc(F)cc2)cc1)C(C)(C)C.
What is the InChIKey of tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate?
The InChIKey is QIDAAUUZWQPHDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H32FN3O5/c1-24(2,3)29(23(31)34-25(4,5)6)22(30)32-15-17-7-11-19(12-8-17)21(27)28-33-16-18-9-13-20(26)14-10-18/h7-14H,15-16H2,1-6H3,(H2,27,28).
What are the key properties of tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate?
tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate has a molecular weight of 473.55 g/mol, XLogP of 5.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-tert-butyl-N-[[4-[N'-[(4-fluorophenyl)methoxy]carbamimidoyl]phenyl]methoxycarbonyl]carbamate is sourced from PubChem (CID 91052053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).