tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C18H25F2N3O5 — CID 121464118

IUPACtert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1c(F)ccc(O)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2N3O5/c1-17(2,3)27-15(25)22-14(23-16(26)28-18(4,5)6)21-9-10-11(19)7-8-12(24)13(10)20/h7-8,24H,9H2,1-6H3,(H2,21,22,23,25,26)
InChIKeyMLKRZEJVTSESQS-UHFFFAOYSA-N
MW401.41 g/mol
LogP3.58
Rot. Bonds2

About tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 121464118) has the molecular formula C18H25F2N3O5 and a molecular weight of 401.41 g/mol. Its IUPAC name is tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID121464118
Molecular FormulaC18H25F2N3O5
Molecular Weight401.41 g/mol
Exact Mass401.18
IUPAC Nametert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=NCc1c(F)ccc(O)c1F)NC(=O)OC(C)(C)C
InChIInChI=1S/C18H25F2N3O5/c1-17(2,3)27-15(25)22-14(23-16(26)28-18(4,5)6)21-9-10-11(19)7-8-12(24)13(10)20/h7-8,24H,9H2,1-6H3,(H2,21,22,23,25,26)
InChIKeyMLKRZEJVTSESQS-UHFFFAOYSA-N
XLogP3.58
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.41
LogP ≤ 53.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

tert-butyl N-[N'-[[4-(aminomethyl)phenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 20647377
tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 175793779
[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]phenyl]phosphinous acid
CID 142031169
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-[N'-[2-[2-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]ethoxy]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 101358102
tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(2-sulfanylethyl)carbamimidoyl]carbamate
CID 57211692
methyl 5-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]-2-(methylamino)benzoate
CID 154172525
tert-butyl N-[N'-[[4-(4-tert-butylphenyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 71513150
tert-butyl N-[2-[3-[[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]methyl]anilino]-2-oxoethyl]carbamate
CID 67453314
tert-butyl N-[3-[[N'-[[2-(difluoromethoxy)-6-fluorophenyl]methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111714434
tert-butyl N-[N-(5-cyano-2-hydroxybenzoyl)-N'-(3-hydroxypropyl)carbamimidoyl]carbamate
CID 146509200
tert-butyl N-[3-[[N'-[(2,5-difluorophenyl)methyl]-N-ethylcarbamimidoyl]amino]propyl]carbamate;hydroiodide
CID 111902202

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 121464118) is tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=NCc1c(F)ccc(O)c1F)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is MLKRZEJVTSESQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H25F2N3O5/c1-17(2,3)27-15(25)22-14(23-16(26)28-18(4,5)6)21-9-10-11(19)7-8-12(24)13(10)20/h7-8,24H,9H2,1-6H3,(H2,21,22,23,25,26).
What are the key properties of tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 401.41 g/mol, XLogP of 3.58, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[N'-[(2,6-difluoro-3-hydroxyphenyl)methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 121464118), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).