methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate

C16H22N2O4 — CID 108786662

IUPACmethyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H22N2O4/c1-21-16(20)14-5-2-4-13(12-14)15(19)17-6-3-7-18-8-10-22-11-9-18/h2,4-5,12H,3,6-11H2,1H3,(H,17,19)
InChIKeyYYNOWRAPGSFUHC-UHFFFAOYSA-N
MW306.36 g/mol
LogP0.93
Rot. Bonds6

About methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate

methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate (PubChem CID 108786662) has the molecular formula C16H22N2O4 and a molecular weight of 306.36 g/mol. Its IUPAC name is methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
PubChem CID108786662
Molecular FormulaC16H22N2O4
Molecular Weight306.36 g/mol
Exact Mass306.16
IUPAC Namemethyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1
InChIInChI=1S/C16H22N2O4/c1-21-16(20)14-5-2-4-13(12-14)15(19)17-6-3-7-18-8-10-22-11-9-18/h2,4-5,12H,3,6-11H2,1H3,(H,17,19)
InChIKeyYYNOWRAPGSFUHC-UHFFFAOYSA-N
XLogP0.93
TPSA67.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.36
LogP ≤ 50.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 3-(3-piperidin-1-ylpropylcarbamoyl)benzoate
CID 11702224
3-hydroxy-N-(3-morpholin-4-ylpropyl)benzamide
CID 43236314
methyl 3-[3-(4-pyrimidin-2-ylpiperazin-1-yl)propylcarbamoyl]benzoate
CID 55824435
3-acetamido-N-(3-morpholin-4-ylpropyl)benzamide
CID 51162231
N-[3-(4-methylpiperazin-1-yl)propyl]-3-(morpholin-4-ylmethyl)benzamide
CID 99957182
1-N,4-N-bis(3-morpholin-4-ylpropyl)benzene-1,4-dicarboxamide;hydrochloride
CID 54609927
3-(5-methoxy-1-methyl-1,2,4-triazol-3-yl)-N-(3-morpholin-4-ylpropyl)benzamide
CID 118763152
3-(methoxymethyl)-N-(2-morpholin-4-ylethyl)benzamide
CID 51218992
N-(3-morpholin-4-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 2329278
6-methyl-N-(3-morpholin-4-ylpropyl)naphthalene-2-carboxamide
CID 142825714
N-(4-morpholin-4-ylbutyl)-3-nitrobenzamide
CID 47041854
3,4-dichloro-N-(3-morpholin-4-ylpropyl)benzamide
CID 3328171

Frequently Asked Questions

What is the IUPAC name of methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate (CID 108786662) is methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate is COC(=O)c1cccc(C(=O)NCCCN2CCOCC2)c1.
What is the InChIKey of methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate?
The InChIKey is YYNOWRAPGSFUHC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H22N2O4/c1-21-16(20)14-5-2-4-13(12-14)15(19)17-6-3-7-18-8-10-22-11-9-18/h2,4-5,12H,3,6-11H2,1H3,(H,17,19).
What are the key properties of methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate?
methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate has a molecular weight of 306.36 g/mol, XLogP of 0.93, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(3-morpholin-4-ylpropylcarbamoyl)benzoate is sourced from PubChem (CID 108786662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).