[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate

C16H17N5O2 — CID 21492875

IUPAC[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(/N=C(N)/N=C(/N)Nc2ccccc2)cc1
InChIInChI=1S/C16H17N5O2/c1-11(22)23-14-9-7-13(8-10-14)20-16(18)21-15(17)19-12-5-3-2-4-6-12/h2-10H,1H3,(H5,17,18,19,20,21)
InChIKeyDTXDKYAJUYZWSN-UHFFFAOYSA-N
MW311.35 g/mol
LogP1.98
Rot. Bonds3

About [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate

[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate (PubChem CID 21492875) has the molecular formula C16H17N5O2 and a molecular weight of 311.35 g/mol. Its IUPAC name is [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate.

Molecular Properties

Compound Name[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
PubChem CID21492875
Molecular FormulaC16H17N5O2
Molecular Weight311.35 g/mol
Exact Mass311.14
IUPAC Name[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate
SMILESCC(=O)Oc1ccc(/N=C(N)/N=C(/N)Nc2ccccc2)cc1
InChIInChI=1S/C16H17N5O2/c1-11(22)23-14-9-7-13(8-10-14)20-16(18)21-15(17)19-12-5-3-2-4-6-12/h2-10H,1H3,(H5,17,18,19,20,21)
InChIKeyDTXDKYAJUYZWSN-UHFFFAOYSA-N
XLogP1.98
TPSA115.09 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.35
LogP ≤ 51.98
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

4-[[amino-[[amino(anilino)methylidene]amino]methylidene]amino]benzenesulfonic acid
CID 154313965
N-[4-[[N'-[N'-(4-chlorophenyl)carbamimidoyl]carbamimidoyl]amino]phenyl]acetamide
CID 54149924
(4-benzamidophenyl) acetate
CID 34734144
3-oxo-N-[(E)-N'-(N'-phenylcarbamimidoyl)carbamimidoyl]butanamide
CID 137076989
methyl N-[4-[[amino-(diaminomethylideneamino)methylidene]amino]phenyl]carbamate
CID 168605433
phenyl acetate;hydroiodide
CID 172788123
[3-[[4-(diaminomethylideneamino)phenyl]carbamoyl]naphthalen-2-yl] acetate
CID 70031436
(4-acetamidophenyl) N-phenylcarbamate
CID 58706000
lithium;hydride;phenyl acetate
CID 173276859
sodium;hydride;phenyl acetate
CID 159991718
zinc;1,2-diphenylguanidine;oxygen(2-);sulfane;hydrate
CID 172780752
diphenyl carbonate;phenyl acetate
CID 90936233

Frequently Asked Questions

What is the IUPAC name of [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate?
The IUPAC name of [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate (CID 21492875) is [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate.
What is the SMILES notation for [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate?
The canonical SMILES for [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate is CC(=O)Oc1ccc(/N=C(N)/N=C(/N)Nc2ccccc2)cc1.
What is the InChIKey of [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate?
The InChIKey is DTXDKYAJUYZWSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O2/c1-11(22)23-14-9-7-13(8-10-14)20-16(18)21-15(17)19-12-5-3-2-4-6-12/h2-10H,1H3,(H5,17,18,19,20,21).
What are the key properties of [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate?
[4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate has a molecular weight of 311.35 g/mol, XLogP of 1.98, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[[amino-[(Z)-[amino(anilino)methylidene]amino]methylidene]amino]phenyl] acetate is sourced from PubChem (CID 21492875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).