methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate

C14H18ClN3O3 — CID 107195834

IUPACmethyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate
SMILESCOCCN(CCC#N)c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H18ClN3O3/c1-20-7-6-18(5-3-4-16)13-11(14(19)21-2)8-10(17)9-12(13)15/h8-9H,3,5-7,17H2,1-2H3
InChIKeyJWELPVHIPWMKKV-UHFFFAOYSA-N
MW311.77 g/mol
LogP2.08
Rot. Bonds7

About methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate

methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate (PubChem CID 107195834) has the molecular formula C14H18ClN3O3 and a molecular weight of 311.77 g/mol. Its IUPAC name is methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate.

Molecular Properties

Compound Namemethyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate
PubChem CID107195834
Molecular FormulaC14H18ClN3O3
Molecular Weight311.77 g/mol
Exact Mass311.10
IUPAC Namemethyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate
SMILESCOCCN(CCC#N)c1c(Cl)cc(N)cc1C(=O)OC
InChIInChI=1S/C14H18ClN3O3/c1-20-7-6-18(5-3-4-16)13-11(14(19)21-2)8-10(17)9-12(13)15/h8-9H,3,5-7,17H2,1-2H3
InChIKeyJWELPVHIPWMKKV-UHFFFAOYSA-N
XLogP2.08
TPSA88.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.77
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate with MolForge

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Related Compounds

methyl 5-amino-3-chloro-2-[ethyl(2-methoxyethyl)amino]benzoate
CID 107194741
ethyl 5-amino-3-chloro-2-[2-hydroxyethyl(2-methoxyethyl)amino]benzoate
CID 107196691
2,6-dichloro-1-N,1-N-bis(2-methoxyethyl)benzene-1,4-diamine
CID 106890000
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]benzamide
CID 55221201
methyl 5-amino-3-chloro-2-[ethyl-(2-hydroxy-2-methylpropyl)amino]benzoate
CID 107196250
methyl 5-amino-3-chloro-2-iodobenzoate
CID 68764894
methyl 5-amino-3-chloro-2-(N-methylanilino)benzoate
CID 107192500
methyl 5-amino-3-chloro-2-(4-methoxybutylamino)benzoate
CID 107195444
5-amino-2-[2-cyanoethyl(2-methoxyethyl)amino]pyridine-4-carboxamide
CID 114090352
3-[[1-(2,4-dichlorophenyl)-1-oxopropan-2-yl]-(2-methoxyethyl)amino]propanenitrile
CID 63285129
3-[[2-(2,5-dichlorophenyl)-2-oxoethyl]-(2-methoxyethyl)amino]propanenitrile
CID 63285295
4-chloro-N-(2-cyanoethyl)-2,5-difluoro-N-(2-methoxyethyl)benzamide
CID 82772600

Frequently Asked Questions

What is the IUPAC name of methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate?
The IUPAC name of methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate (CID 107195834) is methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate.
What is the SMILES notation for methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate?
The canonical SMILES for methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate is COCCN(CCC#N)c1c(Cl)cc(N)cc1C(=O)OC.
What is the InChIKey of methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate?
The InChIKey is JWELPVHIPWMKKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18ClN3O3/c1-20-7-6-18(5-3-4-16)13-11(14(19)21-2)8-10(17)9-12(13)15/h8-9H,3,5-7,17H2,1-2H3.
What are the key properties of methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate?
methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate has a molecular weight of 311.77 g/mol, XLogP of 2.08, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-amino-3-chloro-2-[2-cyanoethyl(2-methoxyethyl)amino]benzoate is sourced from PubChem (CID 107195834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).