tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

C19H29N3O5 — CID 177190571

IUPACtert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(/C(N)=N/O)ccc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-12-10-13(15(20)21-25)8-9-14(12)11-22(16(23)26-18(2,3)4)17(24)27-19(5,6)7/h8-10,25H,11H2,1-7H3,(H2,20,21)
InChIKeyXWRFFHNQYGOUIA-UHFFFAOYSA-N
MW379.46 g/mol
LogP3.76
Rot. Bonds3

About tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate

tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (PubChem CID 177190571) has the molecular formula C19H29N3O5 and a molecular weight of 379.46 g/mol. Its IUPAC name is tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
PubChem CID177190571
Molecular FormulaC19H29N3O5
Molecular Weight379.46 g/mol
Exact Mass379.21
IUPAC Nametert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
SMILESCc1cc(/C(N)=N/O)ccc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C
InChIInChI=1S/C19H29N3O5/c1-12-10-13(15(20)21-25)8-9-14(12)11-22(16(23)26-18(2,3)4)17(24)27-19(5,6)7/h8-10,25H,11H2,1-7H3,(H2,20,21)
InChIKeyXWRFFHNQYGOUIA-UHFFFAOYSA-N
XLogP3.76
TPSA114.45 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.46
LogP ≤ 53.76
H-Bond Donors ≤ 52
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': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 3-[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]propanoate
CID 140529784
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]propanoate
CID 86623613
tert-butyl 3-[4-(N'-hydroxycarbamimidoyl)-2-methylphenyl]-2-methylpropanoate
CID 174501519
N'-hydroxy-3-methyl-4-[[methyl(2-methylbutan-2-yl)amino]methyl]benzenecarboximidamide
CID 114482615
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)-2-pyridinyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 145206858
N'-hydroxy-4-[[2-methoxyethyl(methyl)amino]methyl]-3-methylbenzenecarboximidamide
CID 114482519
4-[[3-(dimethylamino)propyl-methylamino]methyl]-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114482608
tert-butyl N-[[3-(N'-hydroxycarbamimidoyl)phenyl]methyl]-N-methylcarbamate
CID 76979061
tert-butyl N-[[2-ethyl-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl]carbamate
CID 177190590
4-(ethylsulfanylmethyl)-N'-hydroxy-3-methylbenzenecarboximidamide
CID 114484067
tert-butyl N-[[5-(N'-hydroxycarbamimidoyl)thiophen-2-yl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate
CID 172798732
tert-butyl 2-[[2-fluoro-4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]butanoate
CID 88577201

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The IUPAC name of tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate (CID 177190571) is tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate.
What is the SMILES notation for tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The canonical SMILES for tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is Cc1cc(/C(N)=N/O)ccc1CN(C(=O)OC(C)(C)C)C(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
The InChIKey is XWRFFHNQYGOUIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H29N3O5/c1-12-10-13(15(20)21-25)8-9-14(12)11-22(16(23)26-18(2,3)4)17(24)27-19(5,6)7/h8-10,25H,11H2,1-7H3,(H2,20,21).
What are the key properties of tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate?
tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate has a molecular weight of 379.46 g/mol, XLogP of 3.76, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[[4-[(Z)-N'-hydroxycarbamimidoyl]-2-methylphenyl]methyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamate is sourced from PubChem (CID 177190571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).