tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

C17H25N3O5 — CID 175793779

IUPACtert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-16(2,3)24-14(22)19-13(20-15(23)25-17(4,5)6)18-11-9-7-8-10-12(11)21/h7-10,21H,1-6H3,(H2,18,19,20,22,23)
InChIKeyFHUNRZLHEXBLTH-UHFFFAOYSA-N
MW351.40 g/mol
LogP3.43
Rot. Bonds1

About tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate

tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (PubChem CID 175793779) has the molecular formula C17H25N3O5 and a molecular weight of 351.40 g/mol. Its IUPAC name is tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
PubChem CID175793779
Molecular FormulaC17H25N3O5
Molecular Weight351.40 g/mol
Exact Mass351.18
IUPAC Nametert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
SMILESCC(C)(C)OC(=O)NC(=Nc1ccccc1O)NC(=O)OC(C)(C)C
InChIInChI=1S/C17H25N3O5/c1-16(2,3)24-14(22)19-13(20-15(23)25-17(4,5)6)18-11-9-7-8-10-12(11)21/h7-10,21H,1-6H3,(H2,18,19,20,22,23)
InChIKeyFHUNRZLHEXBLTH-UHFFFAOYSA-N
XLogP3.43
TPSA109.25 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500351.40
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_phenol_A(3)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[N-[(2-methylpropan-2-yl)oxycarbonyl]-N'-(5,6,7,8-tetrahydronaphthalen-1-yl)carbamimidoyl]carbamate
CID 137072408
tert-butyl N-[N'-(4-benzoylphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844973
tert-butyl N-(2-hydroxyphenyl)carbamate
CID 4935485
(3S)-4-(2-hydroxyphenyl)imino-4-methoxy-3-[(2-methylpropan-2-yl)oxycarbonylamino]butanoic acid
CID 70083694
tert-butyl N-[N'-(4-benzamidophenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135844989
tert-butyl N-[N'-[2-[4-[2-[(3-acetylbenzoyl)amino]ethylcarbamoyl]phenyl]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135765481
tert-butyl N-[N'-[7-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]-9H-fluoren-2-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135499706
tert-butyl N-[N'-[6-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]acridin-3-yl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135455010
methyl 5-[bis[(2-methylpropan-2-yl)oxycarbonylamino]methylideneamino]thiophene-2-carboxylate
CID 164941114
tert-butyl N-[N'-[4-[(4-aminophenyl)carbamoylamino]phenyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 135926359
tert-butyl N-(N,N'-dibenzylcarbamimidoyl)carbamate
CID 11121334
tert-butyl N-(1-phenylethenyl)carbamate
CID 24881759

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The IUPAC name of tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate (CID 175793779) is tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate.
What is the SMILES notation for tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The canonical SMILES for tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is CC(C)(C)OC(=O)NC(=Nc1ccccc1O)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
The InChIKey is FHUNRZLHEXBLTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O5/c1-16(2,3)24-14(22)19-13(20-15(23)25-17(4,5)6)18-11-9-7-8-10-12(11)21/h7-10,21H,1-6H3,(H2,18,19,20,22,23).
What are the key properties of tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate?
tert-butyl N-[N'-(2-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate has a molecular weight of 351.40 g/mol, XLogP of 3.43, 1 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-hydroxyphenyl)-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate is sourced from PubChem (CID 175793779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).