methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate

C15H21N3O2S — CID 66130943

IUPACmethyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCCCn1cncc1CNC(CC(=O)OC)c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-3-6-18-11-16-9-12(18)10-17-13(8-15(19)20-2)14-5-4-7-21-14/h4-5,7,9,11,13,17H,3,6,8,10H2,1-2H3
InChIKeyTVULYFMXDZIZKL-UHFFFAOYSA-N
MW307.42 g/mol
LogP2.75
Rot. Bonds8

About methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate

methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate (PubChem CID 66130943) has the molecular formula C15H21N3O2S and a molecular weight of 307.42 g/mol. Its IUPAC name is methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate.

Molecular Properties

Compound Namemethyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
PubChem CID66130943
Molecular FormulaC15H21N3O2S
Molecular Weight307.42 g/mol
Exact Mass307.14
IUPAC Namemethyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
SMILESCCCn1cncc1CNC(CC(=O)OC)c1cccs1
InChIInChI=1S/C15H21N3O2S/c1-3-6-18-11-16-9-12(18)10-17-13(8-15(19)20-2)14-5-4-7-21-14/h4-5,7,9,11,13,17H,3,6,8,10H2,1-2H3
InChIKeyTVULYFMXDZIZKL-UHFFFAOYSA-N
XLogP2.75
TPSA56.15 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500307.42
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 3-(ethylamino)-3-(3-propylimidazol-4-yl)propanoate
CID 66131265
methyl 3-[(2-hydroxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724977
methyl 2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 114283727
methyl 3-[(5-methyl-1H-pyrazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725038
2-phenyl-2-[(3-propylimidazol-4-yl)methylamino]ethanol
CID 66130986
methyl (2S)-3-methyl-2-[(3-propylimidazol-4-yl)methylamino]butanoate
CID 66130342
methyl 3-[(2-methyl-1,3-thiazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate
CID 43725034
N-[(3-ethylimidazol-4-yl)methyl]-1-thiophen-2-ylethanamine
CID 66133359
methyl 3-[(2-methoxyphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724941
methyl 3-[(2-bromophenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43724993
methyl 3-[(6-bromo-2-pyridinyl)methylamino]-3-thiophen-2-ylpropanoate
CID 115938013
methyl 3-[(3,4-dimethylphenyl)methylamino]-3-thiophen-2-ylpropanoate
CID 43787009

Frequently Asked Questions

What is the IUPAC name of methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The IUPAC name of methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate (CID 66130943) is methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate.
What is the SMILES notation for methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The canonical SMILES for methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate is CCCn1cncc1CNC(CC(=O)OC)c1cccs1.
What is the InChIKey of methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
The InChIKey is TVULYFMXDZIZKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O2S/c1-3-6-18-11-16-9-12(18)10-17-13(8-15(19)20-2)14-5-4-7-21-14/h4-5,7,9,11,13,17H,3,6,8,10H2,1-2H3.
What are the key properties of methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate?
methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate has a molecular weight of 307.42 g/mol, XLogP of 2.75, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(3-propylimidazol-4-yl)methylamino]-3-thiophen-2-ylpropanoate is sourced from PubChem (CID 66130943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).