methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate

C16H18N2O3 — CID 90500522

IUPACmethyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCCn2cccc2)cc1
InChIInChI=1S/C16H18N2O3/c1-21-16(20)14-7-5-13(6-8-14)15(19)17-9-4-12-18-10-2-3-11-18/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,17,19)
InChIKeyBFFZIMRVLGWGJM-UHFFFAOYSA-N
MW286.33 g/mol
LogP2.09
Rot. Bonds6

About methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate

methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate (PubChem CID 90500522) has the molecular formula C16H18N2O3 and a molecular weight of 286.33 g/mol. Its IUPAC name is methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate.

Molecular Properties

Compound Namemethyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate
PubChem CID90500522
Molecular FormulaC16H18N2O3
Molecular Weight286.33 g/mol
Exact Mass286.13
IUPAC Namemethyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate
SMILESCOC(=O)c1ccc(C(=O)NCCCn2cccc2)cc1
InChIInChI=1S/C16H18N2O3/c1-21-16(20)14-7-5-13(6-8-14)15(19)17-9-4-12-18-10-2-3-11-18/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,17,19)
InChIKeyBFFZIMRVLGWGJM-UHFFFAOYSA-N
XLogP2.09
TPSA60.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.33
LogP ≤ 52.09
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

N-[2-oxo-2-(3-pyrrol-1-ylpropylamino)ethyl]benzamide
CID 90500499
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
methyl 4-(3-phenylpropylcarbamoyl)benzoate
CID 27646995
methyl 4-[3-(N-methylanilino)propylcarbamoyl]benzoate
CID 27746721
N-(3-pyrrol-1-ylpropyl)pyridine-3-carboxamide
CID 90500651
3-(dimethylamino)-N-(3-pyrrol-1-ylpropyl)benzamide
CID 90500669
3,4-dimethoxy-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716250
4-pyrrol-1-yl-N-(2-pyrrol-1-ylethyl)benzamide
CID 110742702
4-(dimethylsulfamoyl)-N-(2-pyrrol-1-ylethyl)benzamide
CID 110716261
3,5-dinitro-N-(3-pyrrol-1-ylpropyl)benzamide
CID 88840720
N-(3-imidazol-1-ylpropyl)-4-methoxybenzamide;hydrochloride
CID 6603491

Frequently Asked Questions

What is the IUPAC name of methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate?
The IUPAC name of methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate (CID 90500522) is methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate.
What is the SMILES notation for methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate?
The canonical SMILES for methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate is COC(=O)c1ccc(C(=O)NCCCn2cccc2)cc1.
What is the InChIKey of methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate?
The InChIKey is BFFZIMRVLGWGJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O3/c1-21-16(20)14-7-5-13(6-8-14)15(19)17-9-4-12-18-10-2-3-11-18/h2-3,5-8,10-11H,4,9,12H2,1H3,(H,17,19).
What are the key properties of methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate?
methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate has a molecular weight of 286.33 g/mol, XLogP of 2.09, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(3-pyrrol-1-ylpropylcarbamoyl)benzoate is sourced from PubChem (CID 90500522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).