[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate

C12H13N5O3 — CID 3645854

IUPAC[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate
SMILESNC(=NOC(=O)CCc1ccccc1)c1nonc1N
InChIInChI=1S/C12H13N5O3/c13-11(10-12(14)17-20-15-10)16-19-9(18)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,16)(H2,14,17)
InChIKeyNDHSOXKSYVHCGT-UHFFFAOYSA-N
MW275.27 g/mol
LogP0.45
Rot. Bonds5

About [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate

[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate (PubChem CID 3645854) has the molecular formula C12H13N5O3 and a molecular weight of 275.27 g/mol. Its IUPAC name is [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate.

Molecular Properties

Compound Name[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate
PubChem CID3645854
Molecular FormulaC12H13N5O3
Molecular Weight275.27 g/mol
Exact Mass275.10
IUPAC Name[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate
SMILESNC(=NOC(=O)CCc1ccccc1)c1nonc1N
InChIInChI=1S/C12H13N5O3/c13-11(10-12(14)17-20-15-10)16-19-9(18)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,16)(H2,14,17)
InChIKeyNDHSOXKSYVHCGT-UHFFFAOYSA-N
XLogP0.45
TPSA129.62 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.27
LogP ≤ 50.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'oxime_2', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[(Z)-[amino(pyridin-3-yl)methylidene]amino] 3-phenylpropanoate
CID 5348619
(benzhydrylideneamino) 3-phenylpropanoate
CID 91344070
[[amino-(3-methylphenyl)methylidene]amino] 3-phenylpropanoate
CID 2888204
(1,1,3,3-tetrachloropropan-2-ylideneamino) 3-phenylpropanoate
CID 88682978
[[amino(pyridin-2-yl)methylidene]amino] 4-phenylbutanoate
CID 2234799
2-[(4-amino-1,2,5-oxadiazole-3-carbonyl)amino]-4-phenylbutanoic acid
CID 114917606
carbamoyl 3-phenylpropanoate
CID 56614916
[(E)-[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] N-tert-butylcarbamate
CID 5372680
[(1-amino-2-naphthalen-1-ylethylidene)amino] 3-phenylpropanoate
CID 3700109
3-phenylpropanoyl 3-phenylpropanoate
CID 13024780
dichloromethyl 3-phenylpropanoate
CID 174396202
4-amino-N-(1-phenylpropan-2-ylideneamino)-1,2,5-oxadiazole-3-carboxamide
CID 915598

Frequently Asked Questions

What is the IUPAC name of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate?
The IUPAC name of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate (CID 3645854) is [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate.
What is the SMILES notation for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate?
The canonical SMILES for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate is NC(=NOC(=O)CCc1ccccc1)c1nonc1N.
What is the InChIKey of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate?
The InChIKey is NDHSOXKSYVHCGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N5O3/c13-11(10-12(14)17-20-15-10)16-19-9(18)7-6-8-4-2-1-3-5-8/h1-5H,6-7H2,(H2,13,16)(H2,14,17).
What are the key properties of [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate?
[[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate has a molecular weight of 275.27 g/mol, XLogP of 0.45, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[amino-(4-amino-1,2,5-oxadiazol-3-yl)methylidene]amino] 3-phenylpropanoate is sourced from PubChem (CID 3645854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).