2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate

C12H16N4O5 — CID 83205911

IUPAC2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)COc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H16N4O5/c13-11(16-19)8-1-3-9(4-2-8)21-7-10(17)15-5-6-20-12(14)18/h1-4,19H,5-7H2,(H2,13,16)(H2,14,18)(H,15,17)
InChIKeyAKMLKYQNBMAOLL-UHFFFAOYSA-N
MW296.28 g/mol
LogP-0.63
Rot. Bonds7

About 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate

2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate (PubChem CID 83205911) has the molecular formula C12H16N4O5 and a molecular weight of 296.28 g/mol. Its IUPAC name is 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate.

Molecular Properties

Compound Name2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate
PubChem CID83205911
Molecular FormulaC12H16N4O5
Molecular Weight296.28 g/mol
Exact Mass296.11
IUPAC Name2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate
SMILESNC(=O)OCCNC(=O)COc1ccc(/C(N)=N/O)cc1
InChIInChI=1S/C12H16N4O5/c13-11(16-19)8-1-3-9(4-2-8)21-7-10(17)15-5-6-20-12(14)18/h1-4,19H,5-7H2,(H2,13,16)(H2,14,18)(H,15,17)
InChIKeyAKMLKYQNBMAOLL-UHFFFAOYSA-N
XLogP-0.63
TPSA149.26 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-0.63
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(2-propan-2-yloxyethyl)acetamide
CID 104764609
2-[[2-(3,4-dichlorophenoxy)acetyl]amino]ethyl carbamate
CID 175188468
2-[4-[(E)-N'-hydroxycarbamimidoyl]phenoxy]-N-(1,2,4-oxadiazol-3-ylmethyl)acetamide
CID 106405898
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(3-methylpentan-3-yl)acetamide
CID 106330938
N'-hydroxy-4-[3-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]propoxy]benzenecarboximidamide
CID 5480201
2-[4-(N'-hydroxycarbamimidoyl)phenyl]-N-(2-methoxyethyl)acetamide
CID 77001315
N-[2-(2-amino-2-oxoethoxy)ethyl]-2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenyl]acetamide
CID 106240241
2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]-N-(oxan-4-yl)acetamide
CID 43610524
N'-hydroxy-4-[[4-(N'-hydroxycarbamimidoyl)phenoxy]methoxy]benzenecarboximidamide
CID 123536479
N'-hydroxy-4-[[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]methoxy]benzenecarboximidamide
CID 89475792
4-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]butanamide
CID 77027995
2-[2-[4-(N'-hydroxycarbamimidoyl)phenoxy]ethylamino]-N-propan-2-ylacetamide
CID 77030062

Frequently Asked Questions

What is the IUPAC name of 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate?
The IUPAC name of 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate (CID 83205911) is 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate.
What is the SMILES notation for 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate?
The canonical SMILES for 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate is NC(=O)OCCNC(=O)COc1ccc(/C(N)=N/O)cc1.
What is the InChIKey of 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate?
The InChIKey is AKMLKYQNBMAOLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N4O5/c13-11(16-19)8-1-3-9(4-2-8)21-7-10(17)15-5-6-20-12(14)18/h1-4,19H,5-7H2,(H2,13,16)(H2,14,18)(H,15,17).
What are the key properties of 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate?
2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate has a molecular weight of 296.28 g/mol, XLogP of -0.63, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-[4-[(Z)-N'-hydroxycarbamimidoyl]phenoxy]acetyl]amino]ethyl carbamate is sourced from PubChem (CID 83205911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).