(4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate

C17H19N3O2 — CID 12925726

IUPAC(4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCC(C)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C17H19N3O2/c1-11(2)12-5-9-15(10-6-12)22-16(21)13-3-7-14(8-4-13)20-17(18)19/h3-11H,1-2H3,(H4,18,19,20)
InChIKeyBGWLSYXKMJTZLS-UHFFFAOYSA-N
MW297.36 g/mol
LogP2.93
Rot. Bonds4

About (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate

(4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate (PubChem CID 12925726) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name(4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate
PubChem CID12925726
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name(4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCC(C)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C17H19N3O2/c1-11(2)12-5-9-15(10-6-12)22-16(21)13-3-7-14(8-4-13)20-17(18)19/h3-11H,1-2H3,(H4,18,19,20)
InChIKeyBGWLSYXKMJTZLS-UHFFFAOYSA-N
XLogP2.93
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 52.93
H-Bond Donors ≤ 52
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

Nafamostat
CID 4413
Camostat
CID 2536
4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate
CID 30744
2'-Carbomethoxyphenyl 4-guanidinobenzoate
CID 55906
2-Methoxy-4-(2-propen-1-yl)phenyl 4-((aminoiminomethyl)amino)benzoate
CID 55907
Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-hexyl-3-hydroxyphenyl ester
CID 55908
4'-Carboethoxyphenyl 4-guanidinobenzoate hydrochloride
CID 3033741
[4-(Diaminomethylideneamino)phenyl] 4-(diaminomethylideneamino)benzoate
CID 427880
p-Tolyl 4-guanidinobenzoate
CID 44365677
4-(Methoxycarbonyl)phenyl 4-carbamimidamidobenzoate--hydrogen chloride (1/1)
CID 13245401
Benzoic acid, 4-((aminoiminomethyl)amino)-, 2-(aminocarbonyl)phenyl ester, monohydrochloride
CID 13245403
4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate monohydrochloride
CID 2853494

Frequently Asked Questions

What is the IUPAC name of (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate?
The IUPAC name of (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate (CID 12925726) is (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate is CC(C)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate?
The InChIKey is BGWLSYXKMJTZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-11(2)12-5-9-15(10-6-12)22-16(21)13-3-7-14(8-4-13)20-17(18)19/h3-11H,1-2H3,(H4,18,19,20).
What are the key properties of (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate?
(4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate has a molecular weight of 297.36 g/mol, XLogP of 2.93, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4-propan-2-ylphenyl) 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 12925726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).