(2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride

C15H15ClN4O3 — CID 13245403

IUPAC(2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCl.NC(=O)c1ccccc1OC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C15H14N4O3.ClH/c16-13(20)11-3-1-2-4-12(11)22-14(21)9-5-7-10(8-6-9)19-15(17)18;/h1-8H,(H2,16,20)(H4,17,18,19);1H
InChIKeyZJYRGWQQQOOTIT-UHFFFAOYSA-N
MW334.76 g/mol
LogP1.33
Rot. Bonds4

About (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride

(2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (PubChem CID 13245403) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.

Molecular Properties

Compound Name(2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
PubChem CID13245403
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name(2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride
SMILESCl.NC(=O)c1ccccc1OC(=O)c1ccc(N=C(N)N)cc1
InChIInChI=1S/C15H14N4O3.ClH/c16-13(20)11-3-1-2-4-12(11)22-14(21)9-5-7-10(8-6-9)19-15(17)18;/h1-8H,(H2,16,20)(H4,17,18,19);1H
InChIKeyZJYRGWQQQOOTIT-UHFFFAOYSA-N
XLogP1.33
TPSA133.79 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 51.33
H-Bond Donors ≤ 53
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

Phenyl 4-aminosalicylate
CID 8609
4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate
CID 30744
2'-Carbomethoxyphenyl 4-guanidinobenzoate
CID 55906
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
4-Nitrophenyl 4-((aminoiminomethyl)amino)benzoate monohydrochloride
CID 2853494
Phenyl 4-guanidinobenzoate
CID 3015798
Methyl 4-({[2-(acetyloxy)phenyl]carbonyl}amino)benzoate
CID 3365464
Benzoic acid, 4-((aminoiminomethyl)amino)-, 4-(acetylamino)phenyl ester, monohydrochloride
CID 5744718
4-Guanidino benzoic acid 4-t-butylphenyl ester
CID 44365662

Frequently Asked Questions

What is the IUPAC name of (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The IUPAC name of (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride (CID 13245403) is (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride.
What is the SMILES notation for (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The canonical SMILES for (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is Cl.NC(=O)c1ccccc1OC(=O)c1ccc(N=C(N)N)cc1.
What is the InChIKey of (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
The InChIKey is ZJYRGWQQQOOTIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14N4O3.ClH/c16-13(20)11-3-1-2-4-12(11)22-14(21)9-5-7-10(8-6-9)19-15(17)18;/h1-8H,(H2,16,20)(H4,17,18,19);1H.
What are the key properties of (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride?
(2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride has a molecular weight of 334.76 g/mol, XLogP of 1.33, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-carbamoylphenyl) 4-(diaminomethylideneamino)benzoate;hydrochloride is sourced from PubChem (CID 13245403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).