methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate

C14H19NO4 — CID 55006062

IUPACmethyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H19NO4/c1-15(9-3-4-13(17)19-2)14(18)12-7-5-11(10-16)6-8-12/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyGFQHQNUYQIVAFF-UHFFFAOYSA-N
MW265.31 g/mol
LogP1.20
Rot. Bonds6

About methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate

methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate (PubChem CID 55006062) has the molecular formula C14H19NO4 and a molecular weight of 265.31 g/mol. Its IUPAC name is methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate.

Molecular Properties

Compound Namemethyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate
PubChem CID55006062
Molecular FormulaC14H19NO4
Molecular Weight265.31 g/mol
Exact Mass265.13
IUPAC Namemethyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate
SMILESCOC(=O)CCCN(C)C(=O)c1ccc(CO)cc1
InChIInChI=1S/C14H19NO4/c1-15(9-3-4-13(17)19-2)14(18)12-7-5-11(10-16)6-8-12/h5-8,16H,3-4,9-10H2,1-2H3
InChIKeyGFQHQNUYQIVAFF-UHFFFAOYSA-N
XLogP1.20
TPSA66.84 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.31
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-[(3-amino-4-methylbenzoyl)-methylamino]butanoate
CID 60947543
methyl 4-[(4-chloro-3-methylbenzoyl)-methylamino]butanoate
CID 112699203
methyl 4-[(3-fluoro-4-methylbenzoyl)-methylamino]butanoate
CID 54943134
methyl 4-[[3-(dimethylamino)benzoyl]-methylamino]butanoate
CID 60714423
methyl 4-[(4-fluoro-3-methoxybenzoyl)-methylamino]butanoate
CID 80980046
methyl 4-[[3-amino-4-(dimethylamino)benzoyl]-methylamino]butanoate
CID 61108493
methyl 3-[(4-methoxybenzoyl)-methylamino]propanoate
CID 54980118
methyl 4-[furan-2-carbonyl(methyl)amino]butanoate
CID 60714315
methyl 3-[methyl-(6-oxo-1H-pyridine-3-carbonyl)amino]propanoate
CID 54980402
methyl 4-[(4-chloro-2-methylbenzoyl)-methylamino]butanoate
CID 103777319
N-(3-bromopropyl)-4-ethyl-N-methylbenzamide
CID 106441145
methyl 2-[[4-[(dimethylamino)methyl]benzoyl]-methylamino]acetate
CID 43409765

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate?
The IUPAC name of methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate (CID 55006062) is methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate.
What is the SMILES notation for methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate?
The canonical SMILES for methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate is COC(=O)CCCN(C)C(=O)c1ccc(CO)cc1.
What is the InChIKey of methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate?
The InChIKey is GFQHQNUYQIVAFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19NO4/c1-15(9-3-4-13(17)19-2)14(18)12-7-5-11(10-16)6-8-12/h5-8,16H,3-4,9-10H2,1-2H3.
What are the key properties of methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate?
methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate has a molecular weight of 265.31 g/mol, XLogP of 1.20, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[[4-(hydroxymethyl)benzoyl]-methylamino]butanoate is sourced from PubChem (CID 55006062), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).