butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate

C18H26N2O4 — CID 47039962

IUPACbutyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-4-5-10-23-17(21)15-6-8-16(9-7-15)19-18(22)20-11-13(2)24-14(3)12-20/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,19,22)
InChIKeyJTFMRUDOIIKMKI-UHFFFAOYSA-N
MW334.42 g/mol
LogP3.28
Rot. Bonds5

About butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate

butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate (PubChem CID 47039962) has the molecular formula C18H26N2O4 and a molecular weight of 334.42 g/mol. Its IUPAC name is butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate.

Molecular Properties

Compound Namebutyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
PubChem CID47039962
Molecular FormulaC18H26N2O4
Molecular Weight334.42 g/mol
Exact Mass334.19
IUPAC Namebutyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate
SMILESCCCCOC(=O)c1ccc(NC(=O)N2CC(C)OC(C)C2)cc1
InChIInChI=1S/C18H26N2O4/c1-4-5-10-23-17(21)15-6-8-16(9-7-15)19-18(22)20-11-13(2)24-14(3)12-20/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,19,22)
InChIKeyJTFMRUDOIIKMKI-UHFFFAOYSA-N
XLogP3.28
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.42
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[[(2S,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]benzoate
CID 971488
(2R,6S)-N-[4-[[(2R,6S)-2,6-dimethylmorpholine-4-carbonyl]amino]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 51983955
butyl 4-(thiomorpholine-4-carbonylamino)benzoate
CID 3408744
ethyl 1-[(4-butoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylate
CID 3803670
butyl 4-[[2-[4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylanilino]-2-oxoethyl]amino]benzoate
CID 25346792
tert-butyl 4-[(4-butoxycarbonylphenyl)carbamoyl]piperazine-1-carboxylate
CID 55741049
(2S,6S)-2,6-dimethyl-N-[4-(trifluoromethoxy)phenyl]morpholine-4-carboxamide
CID 51427241
(2S,6S)-N-[4-[[(2S)-butan-2-yl]carbamoyl]phenyl]-2,6-dimethylmorpholine-4-carboxamide
CID 100847173
(2R,6R)-2,6-dimethyl-N-(4-propan-2-yloxyphenyl)morpholine-4-carboxamide
CID 94187636
propyl 4-(piperidine-1-carbonylamino)benzoate
CID 79156721
butyl 4-[(4,4-dimethyl-1,3-oxazolidine-3-carbonyl)amino]benzoate
CID 74227806
(2S,6S)-2,6-dimethyl-N-phenylmorpholine-4-carboxamide
CID 41097584

Frequently Asked Questions

What is the IUPAC name of butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate?
The IUPAC name of butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate (CID 47039962) is butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate.
What is the SMILES notation for butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate?
The canonical SMILES for butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate is CCCCOC(=O)c1ccc(NC(=O)N2CC(C)OC(C)C2)cc1.
What is the InChIKey of butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate?
The InChIKey is JTFMRUDOIIKMKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O4/c1-4-5-10-23-17(21)15-6-8-16(9-7-15)19-18(22)20-11-13(2)24-14(3)12-20/h6-9,13-14H,4-5,10-12H2,1-3H3,(H,19,22).
What are the key properties of butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate?
butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate has a molecular weight of 334.42 g/mol, XLogP of 3.28, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl 4-[(2,6-dimethylmorpholine-4-carbonyl)amino]benzoate is sourced from PubChem (CID 47039962), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).