ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate

C17H22N2O2 — CID 66412680

IUPACethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
SMILESCCCn1cccc1CNc1ccccc1C(=O)OCC
InChIInChI=1S/C17H22N2O2/c1-3-11-19-12-7-8-14(19)13-18-16-10-6-5-9-15(16)17(20)21-4-2/h5-10,12,18H,3-4,11,13H2,1-2H3
InChIKeyYSDJFCYQSMOLHF-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.69
Rot. Bonds7

About ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate

ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate (PubChem CID 66412680) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate.

Molecular Properties

Compound Nameethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
PubChem CID66412680
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Nameethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate
SMILESCCCn1cccc1CNc1ccccc1C(=O)OCC
InChIInChI=1S/C17H22N2O2/c1-3-11-19-12-7-8-14(19)13-18-16-10-6-5-9-15(16)17(20)21-4-2/h5-10,12,18H,3-4,11,13H2,1-2H3
InChIKeyYSDJFCYQSMOLHF-UHFFFAOYSA-N
XLogP3.69
TPSA43.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.69
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-methoxy-N-[(1-propylpyrrol-2-yl)methyl]aniline
CID 66411864
ethyl 2-[(2-methylpyrazol-3-yl)methylamino]benzoate
CID 43663374
ethyl 2-[(1-methylpyrrol-3-yl)methylamino]benzoate
CID 66398304
ethyl 2-(1H-pyrrol-3-ylmethylamino)benzoate
CID 66410244
ethyl 2-(propylamino)benzoate
CID 15662762
ethyl 2-[(2-methylphenyl)methylamino]benzoate
CID 43217386
ethyl 2-[(1-ethylpyrrol-3-yl)methylamino]benzoate
CID 66397344
methyl 3-[(1-ethylpyrrol-2-yl)methylamino]-2-methylbenzoate
CID 66411733
ethyl 2-[(2,6-difluorophenyl)methylamino]benzoate
CID 43322204
ethyl 2-(1,3-thiazol-5-ylmethylamino)benzoate
CID 55109855
ethyl 2-[(2,5-dimethylthiophen-3-yl)methylamino]benzoate
CID 63423353
4-methoxy-3-[(1-propylpyrrol-2-yl)methylamino]benzamide
CID 66412138

Frequently Asked Questions

What is the IUPAC name of ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate?
The IUPAC name of ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate (CID 66412680) is ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate.
What is the SMILES notation for ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate?
The canonical SMILES for ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate is CCCn1cccc1CNc1ccccc1C(=O)OCC.
What is the InChIKey of ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate?
The InChIKey is YSDJFCYQSMOLHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O2/c1-3-11-19-12-7-8-14(19)13-18-16-10-6-5-9-15(16)17(20)21-4-2/h5-10,12,18H,3-4,11,13H2,1-2H3.
What are the key properties of ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate?
ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate has a molecular weight of 286.38 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-[(1-propylpyrrol-2-yl)methylamino]benzoate is sourced from PubChem (CID 66412680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).