tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate

C14H21N3O4 — CID 158797970

IUPACtert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
SMILESCOc1cc(CNC(=O)OC(C)(C)C)cc(C(N)=NO)c1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16-8-9-5-10(12(15)17-19)7-11(6-9)20-4/h5-7,19H,8H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyITCIGFWEFPBVJM-UHFFFAOYSA-N
MW295.34 g/mol
LogP1.81
Rot. Bonds4

About tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate

tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate (PubChem CID 158797970) has the molecular formula C14H21N3O4 and a molecular weight of 295.34 g/mol. Its IUPAC name is tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
PubChem CID158797970
Molecular FormulaC14H21N3O4
Molecular Weight295.34 g/mol
Exact Mass295.15
IUPAC Nametert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate
SMILESCOc1cc(CNC(=O)OC(C)(C)C)cc(C(N)=NO)c1
InChIInChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16-8-9-5-10(12(15)17-19)7-11(6-9)20-4/h5-7,19H,8H2,1-4H3,(H2,15,17)(H,16,18)
InChIKeyITCIGFWEFPBVJM-UHFFFAOYSA-N
XLogP1.81
TPSA106.17 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.34
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl N-[[3-[(Z)-N'-hydroxycarbamimidoyl]-5-methoxyphenyl]methyl]carbamate
CID 153291786
tert-butyl N-[(3,5-dimethoxyphenyl)methyl]carbamate
CID 134964726
tert-butyl N-[[3,5-difluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 170745991
tert-butyl N-[[3-(dimethylamino)-5-methoxyphenyl]methyl]carbamate
CID 68670712
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
tert-butyl N-[[3-(hydroxymethyl)-5-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenyl]methyl]carbamate
CID 139721370
tert-butyl N-[[4-(N'-methoxycarbamimidoyl)-2,6-dimethylphenyl]methyl]carbamate
CID 154502422
tert-butyl N-[(3,5-dichloro-4-hydroxyphenyl)methyl]carbamate
CID 20610080
tert-butyl N-[[2-[3-(hydrazinecarbonyl)-5-methoxyphenyl]-4-pyridinyl]methyl]carbamate
CID 176885210
tert-butyl N-[[3-hydroxy-5-(trifluoromethoxy)phenyl]methyl]carbamate
CID 171365356
3-[3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]phenoxy]benzoic acid
CID 146187594
tert-butyl N-[(2-methyl-6-oxo-1H-pyridin-4-yl)methyl]carbamate
CID 164643510

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate?
The IUPAC name of tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate (CID 158797970) is tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate.
What is the SMILES notation for tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate?
The canonical SMILES for tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate is COc1cc(CNC(=O)OC(C)(C)C)cc(C(N)=NO)c1.
What is the InChIKey of tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate?
The InChIKey is ITCIGFWEFPBVJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H21N3O4/c1-14(2,3)21-13(18)16-8-9-5-10(12(15)17-19)7-11(6-9)20-4/h5-7,19H,8H2,1-4H3,(H2,15,17)(H,16,18).
What are the key properties of tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate?
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate has a molecular weight of 295.34 g/mol, XLogP of 1.81, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)-5-methoxyphenyl]methyl]carbamate is sourced from PubChem (CID 158797970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).