[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate

C17H17N3O3 — CID 144554287

IUPAC[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C17H17N3O3/c1-11(21)10-12-2-8-15(9-3-12)23-16(22)13-4-6-14(7-5-13)20-17(18)19/h2-9H,10H2,1H3,(H4,18,19,20)
InChIKeyLHBRFGMIDZQSQF-UHFFFAOYSA-N
MW311.34 g/mol
LogP1.94
Rot. Bonds5

About [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate

[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate (PubChem CID 144554287) has the molecular formula C17H17N3O3 and a molecular weight of 311.34 g/mol. Its IUPAC name is [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
PubChem CID144554287
Molecular FormulaC17H17N3O3
Molecular Weight311.34 g/mol
Exact Mass311.13
IUPAC Name[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate
SMILESCC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C17H17N3O3/c1-11(21)10-12-2-8-15(9-3-12)23-16(22)13-4-6-14(7-5-13)20-17(18)19/h2-9H,10H2,1H3,(H4,18,19,20)
InChIKeyLHBRFGMIDZQSQF-UHFFFAOYSA-N
XLogP1.94
TPSA107.77 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.34
LogP ≤ 51.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetate
CID 53444070
2-[2-[4-[4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetyl]oxyethyl-trimethylazanium
CID 169038079
[4-(2-methylpropanoyloxy)phenyl] 4-(diaminomethylideneamino)benzoate
CID 23341009
[4-[2-[2-(dimethylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate;hydrochloride
CID 10113805
[4-[2-[ethyl(propyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575416
[4-[2-[butyl(methyl)amino]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20575327
(4-methylsulfanylphenyl) 4-(diaminomethylideneamino)benzoate
CID 3061392
[4-[3-oxo-3-(propylamino)propyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 57078476
[4-(2-oxo-2-phenylmethoxycarbonyloxyethyl)phenyl] 4-(diaminomethylideneamino)benzoate
CID 170131573
2-[4-[2,3,5,6-tetradeuterio-4-(diaminomethylideneamino)benzoyl]oxyphenyl]acetic acid
CID 169440803
[4-[2-[2-(hexylamino)-2-oxoethoxy]-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555151
[4-[2-(2-morpholin-4-yl-2-oxoethoxy)-2-oxoethyl]phenyl] 4-(diaminomethylideneamino)benzoate
CID 20555120

Frequently Asked Questions

What is the IUPAC name of [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The IUPAC name of [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate (CID 144554287) is [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate is CC(=O)Cc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate?
The InChIKey is LHBRFGMIDZQSQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O3/c1-11(21)10-12-2-8-15(9-3-12)23-16(22)13-4-6-14(7-5-13)20-17(18)19/h2-9H,10H2,1H3,(H4,18,19,20).
What are the key properties of [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate?
[4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate has a molecular weight of 311.34 g/mol, XLogP of 1.94, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-oxopropyl)phenyl] 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 144554287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).