[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride

C16H17ClN4O3 — CID 135481885

IUPAC[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc([NH+]=C(N)N)cc2)cc1.[Cl-]
InChIInChI=1S/C16H16N4O3.ClH/c1-10(21)19-12-6-8-14(9-7-12)23-15(22)11-2-4-13(5-3-11)20-16(17)18;/h2-9H,1H3,(H,19,21)(H4,17,18,20);1H
InChIKeyCBYYAOPEHXAUHL-UHFFFAOYSA-N
MW348.79 g/mol
LogP-3.15
Rot. Bonds4

About [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride

[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride (PubChem CID 135481885) has the molecular formula C16H17ClN4O3 and a molecular weight of 348.79 g/mol. Its IUPAC name is [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride.

Molecular Properties

Compound Name[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
PubChem CID135481885
Molecular FormulaC16H17ClN4O3
Molecular Weight348.79 g/mol
Exact Mass348.10
IUPAC Name[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride
SMILESCC(=O)Nc1ccc(OC(=O)c2ccc([NH+]=C(N)N)cc2)cc1.[Cl-]
InChIInChI=1S/C16H16N4O3.ClH/c1-10(21)19-12-6-8-14(9-7-12)23-15(22)11-2-4-13(5-3-11)20-16(17)18;/h2-9H,1H3,(H,19,21)(H4,17,18,20);1H
InChIKeyCBYYAOPEHXAUHL-UHFFFAOYSA-N
XLogP-3.15
TPSA121.41 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.79
LogP ≤ 5-3.15
H-Bond Donors ≤ 54
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

diaminomethylidene-[4-[4-(diaminomethylideneazaniumyl)benzoyl]oxyphenyl]azanium
CID 118724998
(4-methoxycarbonylphenyl) 4-acetamidobenzoate
CID 7761360
(4-acetamidophenyl) 4-iodobenzoate
CID 51152655
(4-acetamidophenyl) 4-chlorobenzoate
CID 586902
(3,4-dimethylphenyl) 4-acetamidobenzoate
CID 4010192
(4-methylphenyl) 4-[(4-methylbenzoyl)amino]benzoate
CID 71408981
[4-[6-[amino(azaniumylidene)methyl]naphthalen-2-yl]oxycarbonylphenyl]-(diaminomethylidene)azanium;methanesulfonate
CID 11961431
[4-(4-methoxycarbonyloxybenzoyl)oxyphenyl] 4-methoxycarbonyloxybenzoate
CID 54385395
bis[4-[(2-methylpropan-2-yl)oxycarbonylamino]phenyl] benzene-1,4-dicarboxylate
CID 168866198
[4-[(4-acetamidophenyl)iminomethyl]phenyl] benzoate
CID 1116148
(4-benzamidophenyl) 4-carbamoylbenzoate
CID 35623223
bis(4-acetamidophenyl) propanedioate
CID 58435595

Frequently Asked Questions

What is the IUPAC name of [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride?
The IUPAC name of [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride (CID 135481885) is [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride.
What is the SMILES notation for [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride?
The canonical SMILES for [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride is CC(=O)Nc1ccc(OC(=O)c2ccc([NH+]=C(N)N)cc2)cc1.[Cl-].
What is the InChIKey of [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride?
The InChIKey is CBYYAOPEHXAUHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3.ClH/c1-10(21)19-12-6-8-14(9-7-12)23-15(22)11-2-4-13(5-3-11)20-16(17)18;/h2-9H,1H3,(H,19,21)(H4,17,18,20);1H.
What are the key properties of [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride?
[4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride has a molecular weight of 348.79 g/mol, XLogP of -3.15, 4 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(4-acetamidophenoxy)carbonylphenyl]-(diaminomethylidene)azanium chloride is sourced from PubChem (CID 135481885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).