ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate

C19H24ClN3O2 — CID 176898752

IUPACethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1C1CCCCN1
InChIInChI=1S/C19H24ClN3O2/c1-2-25-19(24)18-17(8-10-22-18)23-12-13-6-7-14(20)11-15(13)16-5-3-4-9-21-16/h6-8,10-11,16,21-23H,2-5,9,12H2,1H3
InChIKeyCTMLUWCGADJCJF-UHFFFAOYSA-N
MW361.87 g/mol
LogP4.27
Rot. Bonds6

About ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 176898752) has the molecular formula C19H24ClN3O2 and a molecular weight of 361.87 g/mol. Its IUPAC name is ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
PubChem CID176898752
Molecular FormulaC19H24ClN3O2
Molecular Weight361.87 g/mol
Exact Mass361.16
IUPAC Nameethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1C1CCCCN1
InChIInChI=1S/C19H24ClN3O2/c1-2-25-19(24)18-17(8-10-22-18)23-12-13-6-7-14(20)11-15(13)16-5-3-4-9-21-16/h6-8,10-11,16,21-23H,2-5,9,12H2,1H3
InChIKeyCTMLUWCGADJCJF-UHFFFAOYSA-N
XLogP4.27
TPSA66.15 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500361.87
LogP ≤ 54.27
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898732
ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
CID 170959676
2-(5-chloro-2-ethylphenyl)pyrrolidine
CID 84677413
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
(2S)-2-(5-chloro-2-ethylphenyl)azetidine
CID 55269141
acetic acid;1-[[4-chloro-2-[(2R)-pyrrolidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545811
1-[[4-chloro-2-[(2S)-piperidin-2-yl]phenyl]methyl]-2-(sulfanylidenemethylidene)-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 176545779
ethyl 3-[(2-methoxy-2-methylpropyl)amino]-1H-pyrrole-2-carboxylate
CID 67068506
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
1-[(4-chloro-2-piperidin-2-ylphenyl)methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947961
1-[[4-chloro-2-[(2R)-piperidin-2-yl]phenyl]methyl]-2-sulfanylidene-5H-pyrrolo[3,2-d]pyrimidin-4-one
CID 170947988
2-(5-chloro-2-methoxyphenyl)azepane
CID 4015818

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate (CID 176898752) is ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(Cl)cc1C1CCCCN1.
What is the InChIKey of ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is CTMLUWCGADJCJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24ClN3O2/c1-2-25-19(24)18-17(8-10-22-18)23-12-13-6-7-14(20)11-15(13)16-5-3-4-9-21-16/h6-8,10-11,16,21-23H,2-5,9,12H2,1H3.
What are the key properties of ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 361.87 g/mol, XLogP of 4.27, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 176898752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).