methyl 3-methyl-4-(oxepan-4-ylamino)benzoate

C15H21NO3 — CID 65081947

IUPACmethyl 3-methyl-4-(oxepan-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC2CCCOCC2)c(C)c1
InChIInChI=1S/C15H21NO3/c1-11-10-12(15(17)18-2)5-6-14(11)16-13-4-3-8-19-9-7-13/h5-6,10,13,16H,3-4,7-9H2,1-2H3
InChIKeyDPKIDSUBJORXIE-UHFFFAOYSA-N
MW263.34 g/mol
LogP2.76
Rot. Bonds3

About methyl 3-methyl-4-(oxepan-4-ylamino)benzoate

methyl 3-methyl-4-(oxepan-4-ylamino)benzoate (PubChem CID 65081947) has the molecular formula C15H21NO3 and a molecular weight of 263.34 g/mol. Its IUPAC name is methyl 3-methyl-4-(oxepan-4-ylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-methyl-4-(oxepan-4-ylamino)benzoate
PubChem CID65081947
Molecular FormulaC15H21NO3
Molecular Weight263.34 g/mol
Exact Mass263.15
IUPAC Namemethyl 3-methyl-4-(oxepan-4-ylamino)benzoate
SMILESCOC(=O)c1ccc(NC2CCCOCC2)c(C)c1
InChIInChI=1S/C15H21NO3/c1-11-10-12(15(17)18-2)5-6-14(11)16-13-4-3-8-19-9-7-13/h5-6,10,13,16H,3-4,7-9H2,1-2H3
InChIKeyDPKIDSUBJORXIE-UHFFFAOYSA-N
XLogP2.76
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.34
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

methyl 4-(cyclopentylamino)-3-methylbenzoate
CID 43730521
N,3-dimethyl-4-(oxepan-4-ylamino)benzamide
CID 65081443
methyl 3-methyl-4-(thian-3-ylamino)benzoate
CID 62871262
methyl 4-[(3,5-dimethylcyclohexyl)amino]-3-methylbenzoate
CID 64752950
methyl 3-methyl-4-[(3-propan-2-ylcyclobutyl)amino]benzoate
CID 103561438
methyl 4-[[2-(cyclopentylamino)acetyl]amino]-3-methylbenzoate
CID 60849797
methyl 3-methyl-4-(oxan-4-yl)benzoate
CID 163758903
4-methoxy-3-(oxepan-4-ylamino)benzamide
CID 65081746
methyl 4-(1-cyclopentylethylamino)-3-methylbenzoate
CID 63445570
methyl 5-fluoro-2-(oxan-4-ylamino)benzoate
CID 43735443
methyl 5-amino-2-(oxan-4-ylamino)benzoate
CID 61305371
ethyl 4-amino-3-(oxan-4-ylamino)benzoate
CID 82784831

Frequently Asked Questions

What is the IUPAC name of methyl 3-methyl-4-(oxepan-4-ylamino)benzoate?
The IUPAC name of methyl 3-methyl-4-(oxepan-4-ylamino)benzoate (CID 65081947) is methyl 3-methyl-4-(oxepan-4-ylamino)benzoate.
What is the SMILES notation for methyl 3-methyl-4-(oxepan-4-ylamino)benzoate?
The canonical SMILES for methyl 3-methyl-4-(oxepan-4-ylamino)benzoate is COC(=O)c1ccc(NC2CCCOCC2)c(C)c1.
What is the InChIKey of methyl 3-methyl-4-(oxepan-4-ylamino)benzoate?
The InChIKey is DPKIDSUBJORXIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21NO3/c1-11-10-12(15(17)18-2)5-6-14(11)16-13-4-3-8-19-9-7-13/h5-6,10,13,16H,3-4,7-9H2,1-2H3.
What are the key properties of methyl 3-methyl-4-(oxepan-4-ylamino)benzoate?
methyl 3-methyl-4-(oxepan-4-ylamino)benzoate has a molecular weight of 263.34 g/mol, XLogP of 2.76, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-methyl-4-(oxepan-4-ylamino)benzoate is sourced from PubChem (CID 65081947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).