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

C17H18ClN3O4 — CID 3033741

IUPAC(4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl
InChIInChI=1S/C17H17N3O4.ClH/c1-2-23-15(21)11-5-9-14(10-6-11)24-16(22)12-3-7-13(8-4-12)20-17(18)19;/h3-10H,2H2,1H3,(H4,18,19,20);1H
InChIKeyXMXUDKUDGCGBCB-UHFFFAOYSA-N
MW363.80 g/mol
LogP2.41
Rot. Bonds5

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

(4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (PubChem CID 3033741) has the molecular formula C17H18ClN3O4 and a molecular weight of 363.80 g/mol. Its IUPAC name is (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.

Molecular Properties

Compound Name(4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
PubChem CID3033741
Molecular FormulaC17H18ClN3O4
Molecular Weight363.80 g/mol
Exact Mass363.10
IUPAC Name(4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCCOC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl
InChIInChI=1S/C17H17N3O4.ClH/c1-2-23-15(21)11-5-9-14(10-6-11)24-16(22)12-3-7-13(8-4-12)20-17(18)19;/h3-10H,2H2,1H3,(H4,18,19,20);1H
InChIKeyXMXUDKUDGCGBCB-UHFFFAOYSA-N
XLogP2.41
TPSA117.00 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.80
LogP ≤ 52.41
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
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-(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
Phenyl 4-guanidinobenzoate
CID 3015798
Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(acetylamino)phenyl ester, monohydrochloride
CID 5744718

Frequently Asked Questions

What is the IUPAC name of (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The IUPAC name of (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (CID 3033741) is (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.
What is the SMILES notation for (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The canonical SMILES for (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is CCOC(=O)c1ccc(OC(=O)c2ccc(N=C(N)N)cc2)cc1.Cl.
What is the InChIKey of (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The InChIKey is XMXUDKUDGCGBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3O4.ClH/c1-2-23-15(21)11-5-9-14(10-6-11)24-16(22)12-3-7-13(8-4-12)20-17(18)19;/h3-10H,2H2,1H3,(H4,18,19,20);1H.
What are the key properties of (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
(4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride has a molecular weight of 363.80 g/mol, XLogP of 2.41, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-ethoxycarbonylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is sourced from PubChem (CID 3033741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).