[2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate

C11H15N7O3 — CID 22086651

IUPAC[2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccccc1C(=O)NN=C(N)N
InChIInChI=1S/C11H15N7O3/c12-10(13)16-5-8(19)21-7-4-2-1-3-6(7)9(20)17-18-11(14)15/h1-4H,5H2,(H,17,20)(H4,12,13,16)(H4,14,15,18)
InChIKeyYESAZWMWVASRFW-UHFFFAOYSA-N
MW293.29 g/mol
LogP-2.22
Rot. Bonds5

About [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate

[2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate (PubChem CID 22086651) has the molecular formula C11H15N7O3 and a molecular weight of 293.29 g/mol. Its IUPAC name is [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate.

Molecular Properties

Compound Name[2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate
PubChem CID22086651
Molecular FormulaC11H15N7O3
Molecular Weight293.29 g/mol
Exact Mass293.12
IUPAC Name[2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate
SMILESNC(N)=NCC(=O)Oc1ccccc1C(=O)NN=C(N)N
InChIInChI=1S/C11H15N7O3/c12-10(13)16-5-8(19)21-7-4-2-1-3-6(7)9(20)17-18-11(14)15/h1-4H,5H2,(H,17,20)(H4,12,13,16)(H4,14,15,18)
InChIKeyYESAZWMWVASRFW-UHFFFAOYSA-N
XLogP-2.22
TPSA184.20 Ų
H-Bond Donors5
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.29
LogP ≤ 5-2.22
H-Bond Donors ≤ 55
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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

(3-fluoro-2-methylphenyl) 2-(diaminomethylideneamino)acetate
CID 174681982
N-(diaminomethylideneamino)benzamide;hydrochloride
CID 156587607
[2-[(propan-2-ylideneamino)carbamoyl]phenyl] benzoate
CID 134106610
(4-hydroxyphenyl) 2-(diaminomethylideneamino)acetate
CID 174247627
[2-(ethylcarbamoyl)phenyl] carbamate
CID 175851847
bis(2-carbamoylphenyl) propanedioate;but-2-ene
CID 162215150
2-phenylmethoxy-N-(propan-2-ylideneamino)benzamide
CID 5200532
(2-carbamoylphenyl) 4-(methylamino)butanoate
CID 175602268
ethyl 2-amino-2-[(2-fluorobenzoyl)hydrazinylidene]acetate
CID 174974451
N-[(Z)-1-(2-hydroxyphenyl)ethylideneamino]-2-methoxybenzamide
CID 144899093
2-(diaminomethylideneamino)-N-(2-methoxyphenyl)acetamide
CID 4991836
N-(diaminomethylideneamino)furan-2-carboxamide
CID 15761647

Frequently Asked Questions

What is the IUPAC name of [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate?
The IUPAC name of [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate (CID 22086651) is [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate.
What is the SMILES notation for [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate?
The canonical SMILES for [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate is NC(N)=NCC(=O)Oc1ccccc1C(=O)NN=C(N)N.
What is the InChIKey of [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate?
The InChIKey is YESAZWMWVASRFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15N7O3/c12-10(13)16-5-8(19)21-7-4-2-1-3-6(7)9(20)17-18-11(14)15/h1-4H,5H2,(H,17,20)(H4,12,13,16)(H4,14,15,18).
What are the key properties of [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate?
[2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate has a molecular weight of 293.29 g/mol, XLogP of -2.22, 5 rotatable bonds, 5 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(diaminomethylideneamino)carbamoyl]phenyl] 2-(diaminomethylideneamino)acetate is sourced from PubChem (CID 22086651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).