ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate

C18H24N4O2 — CID 176898732

IUPACethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1cccnc1C1CCCCN1
InChIInChI=1S/C18H24N4O2/c1-2-24-18(23)17-15(8-11-21-17)22-12-13-6-5-10-20-16(13)14-7-3-4-9-19-14/h5-6,8,10-11,14,19,21-22H,2-4,7,9,12H2,1H3
InChIKeyQLSCUEJOBYRTNF-UHFFFAOYSA-N
MW328.42 g/mol
LogP3.01
Rot. Bonds6

About ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 176898732) has the molecular formula C18H24N4O2 and a molecular weight of 328.42 g/mol. Its IUPAC name is ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate
PubChem CID176898732
Molecular FormulaC18H24N4O2
Molecular Weight328.42 g/mol
Exact Mass328.19
IUPAC Nameethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1cccnc1C1CCCCN1
InChIInChI=1S/C18H24N4O2/c1-2-24-18(23)17-15(8-11-21-17)22-12-13-6-5-10-20-16(13)14-7-3-4-9-19-14/h5-6,8,10-11,14,19,21-22H,2-4,7,9,12H2,1H3
InChIKeyQLSCUEJOBYRTNF-UHFFFAOYSA-N
XLogP3.01
TPSA79.04 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.42
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898752
ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 169089668
ethyl 5-fluoro-1-[(2-pyrrolidin-2-yl-3-pyridinyl)methyl]indole-2-carboxylate
CID 15978985
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
2-(3-methyl-2-pyridinyl)azepane
CID 81148387
ethyl 2-(piperidin-2-ylmethoxy)pyridine-3-carboxylate
CID 62349275
ethyl 3-[(2-methoxy-2-methylpropyl)amino]-1H-pyrrole-2-carboxylate
CID 67068506
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
ethyl 2-(cyclobutylmethylamino)pyridine-3-carboxylate
CID 43298774
ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
CID 170959676
ethyl 4-pyrrolidin-2-ylbenzoate
CID 146447328
ethyl 5-piperidin-2-yl-1,3-oxazole-4-carboxylate
CID 117275252

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate (CID 176898732) is ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1cccnc1C1CCCCN1.
What is the InChIKey of ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is QLSCUEJOBYRTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H24N4O2/c1-2-24-18(23)17-15(8-11-21-17)22-12-13-6-5-10-20-16(13)14-7-3-4-9-19-14/h5-6,8,10-11,14,19,21-22H,2-4,7,9,12H2,1H3.
What are the key properties of ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 328.42 g/mol, XLogP of 3.01, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 176898732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).