methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate

C14H17ClN4O2 — CID 107195524

IUPACmethyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCc1nccn1C
InChIInChI=1S/C14H17ClN4O2/c1-19-6-5-17-12(19)3-4-18-13-10(14(20)21-2)7-9(16)8-11(13)15/h5-8,18H,3-4,16H2,1-2H3
InChIKeyQDFMZYFMXONMKW-UHFFFAOYSA-N
MW308.77 g/mol
LogP2.10
Rot. Bonds5

About methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate

methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate (PubChem CID 107195524) has the molecular formula C14H17ClN4O2 and a molecular weight of 308.77 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
PubChem CID107195524
Molecular FormulaC14H17ClN4O2
Molecular Weight308.77 g/mol
Exact Mass308.10
IUPAC Namemethyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate
SMILESCOC(=O)c1cc(N)cc(Cl)c1NCCc1nccn1C
InChIInChI=1S/C14H17ClN4O2/c1-19-6-5-17-12(19)3-4-18-13-10(14(20)21-2)7-9(16)8-11(13)15/h5-8,18H,3-4,16H2,1-2H3
InChIKeyQDFMZYFMXONMKW-UHFFFAOYSA-N
XLogP2.10
TPSA82.17 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.77
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-amino-3-chloro-2-[2-(1-methyl-1,2,4-triazol-3-yl)ethylamino]benzoate
CID 107196358
3-chloro-2-N-[2-(1-methylimidazol-2-yl)ethyl]pyridine-2,5-diamine
CID 114046189
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
methyl 5-amino-3-chloro-2-[2-(5-methyl-1,2,4-oxadiazol-3-yl)ethylamino]benzoate
CID 106422565
methyl 5-amino-3-chloro-2-[[3-(dimethylamino)-3-oxopropyl]amino]benzoate
CID 107195482
methyl 5-amino-3-chloro-2-[2-(cyclopropanecarbonylamino)ethylamino]benzoate
CID 107196734
methyl 5-amino-3-chloro-2-[(1-methylcyclopropyl)methylamino]benzoate
CID 114101734
2,5-dichloro-4-methyl-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527755
methyl 5-amino-3-chloro-2-[(2-ethoxy-2-methylpropyl)amino]benzoate
CID 107196914
methyl 5-methyl-2-[2-(1-methylimidazol-2-yl)ethylamino]-1,3-thiazole-4-carboxylate
CID 113307000
3,4-dichloro-N-[2-(1-methylimidazol-2-yl)ethyl]aniline
CID 114527468
3,5,6-trichloro-N-[2-(1-methylimidazol-2-yl)ethyl]pyridin-2-amine
CID 102750907

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate (CID 107195524) is methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate is COC(=O)c1cc(N)cc(Cl)c1NCCc1nccn1C.
What is the InChIKey of methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
The InChIKey is QDFMZYFMXONMKW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17ClN4O2/c1-19-6-5-17-12(19)3-4-18-13-10(14(20)21-2)7-9(16)8-11(13)15/h5-8,18H,3-4,16H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate?
methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate has a molecular weight of 308.77 g/mol, XLogP of 2.10, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[2-(1-methylimidazol-2-yl)ethylamino]benzoate is sourced from PubChem (CID 107195524), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).