methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate

C15H21N3O3 — CID 142345915

IUPACmethyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate
SMILES[H]/N=C/c1c(NCC2CCOC2)cc(C(=O)OC)c(C)c1N
InChIInChI=1S/C15H21N3O3/c1-9-11(15(19)20-2)5-13(12(6-16)14(9)17)18-7-10-3-4-21-8-10/h5-6,10,16,18H,3-4,7-8,17H2,1-2H3/b16-6+
InChIKeyBNEHZBNGUVMJQE-OMCISZLKSA-N
MW291.35 g/mol
LogP1.81
Rot. Bonds5

About methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate

methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate (PubChem CID 142345915) has the molecular formula C15H21N3O3 and a molecular weight of 291.35 g/mol. Its IUPAC name is methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate
PubChem CID142345915
Molecular FormulaC15H21N3O3
Molecular Weight291.35 g/mol
Exact Mass291.16
IUPAC Namemethyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate
SMILES[H]/N=C/c1c(NCC2CCOC2)cc(C(=O)OC)c(C)c1N
InChIInChI=1S/C15H21N3O3/c1-9-11(15(19)20-2)5-13(12(6-16)14(9)17)18-7-10-3-4-21-8-10/h5-6,10,16,18H,3-4,7-8,17H2,1-2H3/b16-6+
InChIKeyBNEHZBNGUVMJQE-OMCISZLKSA-N
XLogP1.81
TPSA97.43 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.35
LogP ≤ 51.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-methyl-3-(oxolan-3-ylmethylamino)benzoate
CID 43714476
methyl 5-chloro-2-methyl-3-(oxan-4-ylmethylamino)benzoate
CID 70873982
methyl 4-amino-5-methyl-1-(oxolan-3-ylmethyl)indazole-6-carboxylate
CID 137484746
methyl 4-fluoro-3-(oxolan-3-ylmethylamino)benzoate
CID 43684495
methyl 2-methyl-5-[(oxolan-3-ylmethylamino)methyl]furan-3-carboxylate
CID 54932235
3-methyl-4-(oxolan-3-ylmethylamino)benzamide
CID 43706987
methyl 3-amino-2-(oxan-4-ylmethylamino)benzoate
CID 112578985
2-methyl-3-(oxolan-3-ylmethylamino)benzenesulfonamide
CID 54867006
ethyl 5-amino-2-(oxan-4-ylmethylamino)benzoate
CID 63705610
3-amino-4-(oxolan-3-ylmethylamino)benzamide
CID 62822752
2-methylsulfonyl-N-(oxolan-3-ylmethyl)aniline
CID 43724682
methyl 2-(oxolan-3-ylmethylamino)-1,3-thiazole-4-carboxylate
CID 115424307

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate?
The IUPAC name of methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate (CID 142345915) is methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate.
What is the SMILES notation for methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate?
The canonical SMILES for methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate is [H]/N=C/c1c(NCC2CCOC2)cc(C(=O)OC)c(C)c1N.
What is the InChIKey of methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate?
The InChIKey is BNEHZBNGUVMJQE-OMCISZLKSA-N. The full InChI is InChI=1S/C15H21N3O3/c1-9-11(15(19)20-2)5-13(12(6-16)14(9)17)18-7-10-3-4-21-8-10/h5-6,10,16,18H,3-4,7-8,17H2,1-2H3/b16-6+.
What are the key properties of methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate?
methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate has a molecular weight of 291.35 g/mol, XLogP of 1.81, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-4-methanimidoyl-2-methyl-5-(oxolan-3-ylmethylamino)benzoate is sourced from PubChem (CID 142345915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).