tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate

C16H25N3O3 — CID 87090981

IUPACtert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate
SMILESCC(c1ccc(C(N)=NO)cc1)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-11(19(5)10-14(20)22-16(2,3)4)12-6-8-13(9-7-12)15(17)18-21/h6-9,11,21H,10H2,1-5H3,(H2,17,18)
InChIKeyACZCUMNKRUGMDJ-UHFFFAOYSA-N
MW307.39 g/mol
LogP2.12
Rot. Bonds5

About tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate

tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate (PubChem CID 87090981) has the molecular formula C16H25N3O3 and a molecular weight of 307.39 g/mol. Its IUPAC name is tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate.

Molecular Properties

Compound Nametert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate
PubChem CID87090981
Molecular FormulaC16H25N3O3
Molecular Weight307.39 g/mol
Exact Mass307.19
IUPAC Nametert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate
SMILESCC(c1ccc(C(N)=NO)cc1)N(C)CC(=O)OC(C)(C)C
InChIInChI=1S/C16H25N3O3/c1-11(19(5)10-14(20)22-16(2,3)4)12-6-8-13(9-7-12)15(17)18-21/h6-9,11,21H,10H2,1-5H3,(H2,17,18)
InChIKeyACZCUMNKRUGMDJ-UHFFFAOYSA-N
XLogP2.12
TPSA88.15 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.39
LogP ≤ 52.12
H-Bond Donors ≤ 52
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

methyl 2-[1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl-methylamino]propanoate
CID 88577179
tert-butyl 2-[[4-[(E)-N'-hydroxycarbamimidoyl]-2-(trifluoromethyl)phenyl]methyl-methylamino]acetate
CID 87103417
tert-butyl 2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]acetate
CID 87091096
tert-butyl 2-[[2-fluoro-4-[(E)-N'-hydroxycarbamimidoyl]phenyl]methyl-methylamino]propanoate
CID 87091036
tert-butyl 3-[1-(4-chlorophenyl)ethyl-methylamino]propanoate
CID 115590823
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 [(2S)-1-hydroxy-3-[4-(N'-hydroxycarbamimidoyl)phenyl]propan-2-yl] carbonate
CID 90815141
tert-butyl [(2S)-1-hydroxy-3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]propan-2-yl] carbonate
CID 58749019
tert-butyl 2-[carbamoyl(methyl)amino]acetate
CID 90191357
N'-hydroxy-4-(1-hydroxyethyl)benzenecarboximidamide
CID 123169234
tert-butyl (2R)-2-[[2-[tert-butyl(dimethyl)silyl]oxy-1-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]ethyl]amino]propanoate;ethanol
CID 172962502

Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate?
The IUPAC name of tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate (CID 87090981) is tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate.
What is the SMILES notation for tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate?
The canonical SMILES for tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate is CC(c1ccc(C(N)=NO)cc1)N(C)CC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate?
The InChIKey is ACZCUMNKRUGMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O3/c1-11(19(5)10-14(20)22-16(2,3)4)12-6-8-13(9-7-12)15(17)18-21/h6-9,11,21H,10H2,1-5H3,(H2,17,18).
What are the key properties of tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate?
tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate has a molecular weight of 307.39 g/mol, XLogP of 2.12, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[1-[4-(N'-hydroxycarbamimidoyl)phenyl]ethyl-methylamino]acetate is sourced from PubChem (CID 87090981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).