3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride

C13H20ClN3O2 — CID 146034444

IUPAC3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride
SMILESCCCCc1cccc(C(=O)N=C(N)N)c1OC.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-3-4-6-9-7-5-8-10(11(9)18-2)12(17)16-13(14)15;/h5,7-8H,3-4,6H2,1-2H3,(H4,14,15,16,17);1H
InChIKeyYZAFNRMNWWCNHK-UHFFFAOYSA-N
MW285.78 g/mol
LogP1.87
Rot. Bonds5

About 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride

3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride (PubChem CID 146034444) has the molecular formula C13H20ClN3O2 and a molecular weight of 285.78 g/mol. Its IUPAC name is 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride.

Molecular Properties

Compound Name3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride
PubChem CID146034444
Molecular FormulaC13H20ClN3O2
Molecular Weight285.78 g/mol
Exact Mass285.12
IUPAC Name3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride
SMILESCCCCc1cccc(C(=O)N=C(N)N)c1OC.Cl
InChIInChI=1S/C13H19N3O2.ClH/c1-3-4-6-9-7-5-8-10(11(9)18-2)12(17)16-13(14)15;/h5,7-8H,3-4,6H2,1-2H3,(H4,14,15,16,17);1H
InChIKeyYZAFNRMNWWCNHK-UHFFFAOYSA-N
XLogP1.87
TPSA90.70 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.78
LogP ≤ 51.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

2-methoxy-3-pentylbenzoic acid
CID 67238338
3-hexyl-2-methoxybenzoic acid
CID 90189065
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2-butoxy-3-butylbenzoic acid
CID 22223226
4-butyl-N-(diaminomethylidene)-2-ethyl-5-methylsulfonylbenzamide
CID 18937147
3-butyl-2-carbamoylbenzoic acid
CID 20544630
3-(aminomethyl)-2-methoxybenzoic acid;hydrochloride
CID 140688179
N-(diaminomethylidene)-2-[[4-[(2,3,4-trimethoxyphenyl)methyl]piperazin-1-yl]methyl]benzamide
CID 54580484
2-butyl-4-tert-butyl-N-(diaminomethylidene)-5-(trifluoromethyl)benzamide
CID 18925748
ethyl 2-methoxy-3-[2-(methylamino)ethyl]benzoate
CID 90953243
N-(diaminomethylidene)-1,4-dimethoxynaphthalene-2-carboxamide
CID 15940938
3-butyl-2-sulfamoylbenzamide
CID 122670193

Frequently Asked Questions

What is the IUPAC name of 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride?
The IUPAC name of 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride (CID 146034444) is 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride.
What is the SMILES notation for 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride?
The canonical SMILES for 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride is CCCCc1cccc(C(=O)N=C(N)N)c1OC.Cl.
What is the InChIKey of 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride?
The InChIKey is YZAFNRMNWWCNHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H19N3O2.ClH/c1-3-4-6-9-7-5-8-10(11(9)18-2)12(17)16-13(14)15;/h5,7-8H,3-4,6H2,1-2H3,(H4,14,15,16,17);1H.
What are the key properties of 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride?
3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride has a molecular weight of 285.78 g/mol, XLogP of 1.87, 5 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-butyl-N-(diaminomethylidene)-2-methoxybenzamide;hydrochloride is sourced from PubChem (CID 146034444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).