(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride

C16H16ClN3O4 — CID 13245401

IUPAC(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl
InChIInChI=1S/C16H15N3O4.ClH/c1-22-14(20)10-4-8-13(9-5-10)23-15(21)11-2-6-12(7-3-11)19-16(17)18;/h2-9H,1H3,(H4,17,18,19);1H
InChIKeyPTZZTYPWVAPNFP-UHFFFAOYSA-N
MW349.77 g/mol
LogP2.02
Rot. Bonds4

About (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride

(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (PubChem CID 13245401) has the molecular formula C16H16ClN3O4 and a molecular weight of 349.77 g/mol. Its IUPAC name is (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.

Molecular Properties

Compound Name(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
PubChem CID13245401
Molecular FormulaC16H16ClN3O4
Molecular Weight349.77 g/mol
Exact Mass349.08
IUPAC Name(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCOC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl
InChIInChI=1S/C16H15N3O4.ClH/c1-22-14(20)10-4-8-13(9-5-10)23-15(21)11-2-6-12(7-3-11)19-16(17)18;/h2-9H,1H3,(H4,17,18,19);1H
InChIKeyPTZZTYPWVAPNFP-UHFFFAOYSA-N
XLogP2.02
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.77
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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
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
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
Phenyl 4-guanidinobenzoate
CID 3015798

Frequently Asked Questions

What is the IUPAC name of (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The IUPAC name of (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (CID 13245401) is (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.
What is the SMILES notation for (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The canonical SMILES for (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is COC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl.
What is the InChIKey of (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The InChIKey is PTZZTYPWVAPNFP-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4.ClH/c1-22-14(20)10-4-8-13(9-5-10)23-15(21)11-2-6-12(7-3-11)19-16(17)18;/h2-9H,1H3,(H4,17,18,19);1H.
What are the key properties of (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
(4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride has a molecular weight of 349.77 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-methoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is sourced from PubChem (CID 13245401), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).