(4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate

C15H15N3O3 — CID 12925730

IUPAC(4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C15H15N3O3/c1-20-12-6-8-13(9-7-12)21-14(19)10-2-4-11(5-3-10)18-15(16)17/h2-9H,1H3,(H4,16,17,18)
InChIKeyLDCRJXLYXZVDCM-UHFFFAOYSA-N
MW285.30 g/mol
LogP1.82
Rot. Bonds4

About (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate

(4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate (PubChem CID 12925730) has the molecular formula C15H15N3O3 and a molecular weight of 285.30 g/mol. Its IUPAC name is (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate.

Molecular Properties

Compound Name(4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate
PubChem CID12925730
Molecular FormulaC15H15N3O3
Molecular Weight285.30 g/mol
Exact Mass285.11
IUPAC Name(4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate
SMILESCOc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1
InChIInChI=1S/C15H15N3O3/c1-20-12-6-8-13(9-7-12)21-14(19)10-2-4-11(5-3-10)18-15(16)17/h2-9H,1H3,(H4,16,17,18)
InChIKeyLDCRJXLYXZVDCM-UHFFFAOYSA-N
XLogP1.82
TPSA99.93 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 51.82
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

Camostat
CID 2536
4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate
CID 30744
4-(Aminosulfonyl)phenyl 4-((aminoiminomethyl)amino)benzoate
CID 127139
2'-Carbomethoxyphenyl 4-guanidinobenzoate
CID 55906
2-Methoxy-4-(2-propen-1-yl)phenyl 4-((aminoiminomethyl)amino)benzoate
CID 55907
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
Benzeneacetic acid, 4-((4-((aminoiminomethyl)amino)benzoyl)oxy)-, methanesulfonate (1:1)
CID 130394

Frequently Asked Questions

What is the IUPAC name of (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate?
The IUPAC name of (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate (CID 12925730) is (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate.
What is the SMILES notation for (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate?
The canonical SMILES for (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate is COc1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.
What is the InChIKey of (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate?
The InChIKey is LDCRJXLYXZVDCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15N3O3/c1-20-12-6-8-13(9-7-12)21-14(19)10-2-4-11(5-3-10)18-15(16)17/h2-9H,1H3,(H4,16,17,18).
What are the key properties of (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate?
(4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate has a molecular weight of 285.30 g/mol, XLogP of 1.82, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxyphenyl) 4-(diaminomethylideneamino)benzoate is sourced from PubChem (CID 12925730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).