methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate

C13H17ClN2O5 — CID 169368257

IUPACmethyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1/N=C(/N)CCl
InChIInChI=1S/C13H17ClN2O5/c1-18-8-5-7(13(17)21-4)10(16-9(15)6-14)12(20-3)11(8)19-2/h5H,6H2,1-4H3,(H2,15,16)
InChIKeyPUWJNEZYRMQMTH-UHFFFAOYSA-N
MW316.74 g/mol
LogP1.73
Rot. Bonds6

About methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate

methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate (PubChem CID 169368257) has the molecular formula C13H17ClN2O5 and a molecular weight of 316.74 g/mol. Its IUPAC name is methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate.

Molecular Properties

Compound Namemethyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
PubChem CID169368257
Molecular FormulaC13H17ClN2O5
Molecular Weight316.74 g/mol
Exact Mass316.08
IUPAC Namemethyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate
SMILESCOC(=O)c1cc(OC)c(OC)c(OC)c1/N=C(/N)CCl
InChIInChI=1S/C13H17ClN2O5/c1-18-8-5-7(13(17)21-4)10(16-9(15)6-14)12(20-3)11(8)19-2/h5H,6H2,1-4H3,(H2,15,16)
InChIKeyPUWJNEZYRMQMTH-UHFFFAOYSA-N
XLogP1.73
TPSA92.37 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.74
LogP ≤ 51.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoic acid
CID 169365503
methyl 2-[(1-amino-2-chloroethylidene)amino]-5-bromo-4-methylbenzoate
CID 169369184
4-[(1-amino-2-chloroethylidene)amino]-5-chloro-2-methoxybenzoic acid
CID 169365021
3-[(1-amino-2-chloroethylidene)amino]-N,N-diethyl-4,5-dimethoxybenzamide
CID 169367971
methyl 2,4-dibromo-3,5-dimethoxybenzoate
CID 165356918
methyl 2,4-dibromo-5-methoxybenzoate
CID 155293809
4-[(1-amino-2-chloroethylidene)amino]-3-methoxybenzoic acid
CID 169365205
4-[(1-amino-2-chloroethylidene)amino]-5-ethylsulfanyl-2-methoxybenzoic acid
CID 169369654
3-[(1-amino-2-chloroethylidene)amino]-4-methoxy-N-methylbenzamide
CID 169366293
methyl 2-[(4-chlorobenzoyl)amino]-3,4,5-trimethoxybenzoate
CID 15406018
methyl 2-bromo-4,5-dimethoxy-3-phenylmethoxybenzoate
CID 164681646
methyl 2-[[amino-(diaminomethylideneamino)methylidene]amino]-3-bromo-5-methoxybenzoate
CID 168605577

Frequently Asked Questions

What is the IUPAC name of methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate?
The IUPAC name of methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate (CID 169368257) is methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate.
What is the SMILES notation for methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate?
The canonical SMILES for methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate is COC(=O)c1cc(OC)c(OC)c(OC)c1/N=C(/N)CCl.
What is the InChIKey of methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate?
The InChIKey is PUWJNEZYRMQMTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17ClN2O5/c1-18-8-5-7(13(17)21-4)10(16-9(15)6-14)12(20-3)11(8)19-2/h5H,6H2,1-4H3,(H2,15,16).
What are the key properties of methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate?
methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate has a molecular weight of 316.74 g/mol, XLogP of 1.73, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-[(1-amino-2-chloroethylidene)amino]-3,4,5-trimethoxybenzoate is sourced from PubChem (CID 169368257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).