methyl 2-(butoxymethylamino)-4-phenylbenzoate

C19H23NO3 — CID 146601065

IUPACmethyl 2-(butoxymethylamino)-4-phenylbenzoate
SMILESCCCCOCNc1cc(-c2ccccc2)ccc1C(=O)OC
InChIInChI=1S/C19H23NO3/c1-3-4-12-23-14-20-18-13-16(15-8-6-5-7-9-15)10-11-17(18)19(21)22-2/h5-11,13,20H,3-4,12,14H2,1-2H3
InChIKeyWAFACZWNTOOLIO-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.33
Rot. Bonds8

About methyl 2-(butoxymethylamino)-4-phenylbenzoate

methyl 2-(butoxymethylamino)-4-phenylbenzoate (PubChem CID 146601065) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is methyl 2-(butoxymethylamino)-4-phenylbenzoate.

Molecular Properties

Compound Namemethyl 2-(butoxymethylamino)-4-phenylbenzoate
PubChem CID146601065
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Namemethyl 2-(butoxymethylamino)-4-phenylbenzoate
SMILESCCCCOCNc1cc(-c2ccccc2)ccc1C(=O)OC
InChIInChI=1S/C19H23NO3/c1-3-4-12-23-14-20-18-13-16(15-8-6-5-7-9-15)10-11-17(18)19(21)22-2/h5-11,13,20H,3-4,12,14H2,1-2H3
InChIKeyWAFACZWNTOOLIO-UHFFFAOYSA-N
XLogP4.33
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

methyl 2-[[2-butoxy-5-[(1-methylpiperidin-4-yl)methoxy]benzoyl]amino]-4-phenylbenzoate
CID 70668649
methyl 2-amino-4-phenylbenzoate
CID 53412316
methyl 2-(cyclobutylmethylsulfonylamino)-4-phenylbenzoate
CID 153492288
1-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]butane;methyl benzoate
CID 146469280
methyl 2-[(3,5-dichlorobenzoyl)amino]-4-phenylbenzoate
CID 146601280
bis(carbon dioxide);dimethyl 4-(3,4-dimethylphenyl)benzene-1,2-dicarboxylate;dimethyl 4-phenylbenzene-1,2-dicarboxylate
CID 169430001
methyl 4-butoxy-2-(2-methylphenyl)benzoate
CID 139771963
ethyl 2-ethoxy-4-phenylbenzoate
CID 22494159
methyl 2-(4-fluoroanilino)-4-(4-methylphenyl)benzoate;propane
CID 143291749
methyl 2-(2-butoxyethylsulfamoyl)benzoate
CID 103833549
2-[2-(2-methoxycarbonyl-4-phenylanilino)-2-oxoethoxy]acetic acid
CID 51040149
1-butoxybutane;2-hydroxybenzoic acid
CID 160692059

Frequently Asked Questions

What is the IUPAC name of methyl 2-(butoxymethylamino)-4-phenylbenzoate?
The IUPAC name of methyl 2-(butoxymethylamino)-4-phenylbenzoate (CID 146601065) is methyl 2-(butoxymethylamino)-4-phenylbenzoate.
What is the SMILES notation for methyl 2-(butoxymethylamino)-4-phenylbenzoate?
The canonical SMILES for methyl 2-(butoxymethylamino)-4-phenylbenzoate is CCCCOCNc1cc(-c2ccccc2)ccc1C(=O)OC.
What is the InChIKey of methyl 2-(butoxymethylamino)-4-phenylbenzoate?
The InChIKey is WAFACZWNTOOLIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c1-3-4-12-23-14-20-18-13-16(15-8-6-5-7-9-15)10-11-17(18)19(21)22-2/h5-11,13,20H,3-4,12,14H2,1-2H3.
What are the key properties of methyl 2-(butoxymethylamino)-4-phenylbenzoate?
methyl 2-(butoxymethylamino)-4-phenylbenzoate has a molecular weight of 313.40 g/mol, XLogP of 4.33, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(butoxymethylamino)-4-phenylbenzoate is sourced from PubChem (CID 146601065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).