ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate

C19H23ClN2O3 — CID 170959676

IUPACethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESC=C(OCCC)c1cc(Cl)ccc1CNc1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H23ClN2O3/c1-4-10-25-13(3)16-11-15(20)7-6-14(16)12-22-17-8-9-21-18(17)19(23)24-5-2/h6-9,11,21-22H,3-5,10,12H2,1-2H3
InChIKeyJVBKIALVYAHLDK-UHFFFAOYSA-N
MW362.86 g/mol
LogP4.85
Rot. Bonds9

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

ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 170959676) has the molecular formula C19H23ClN2O3 and a molecular weight of 362.86 g/mol. Its IUPAC name is ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
PubChem CID170959676
Molecular FormulaC19H23ClN2O3
Molecular Weight362.86 g/mol
Exact Mass362.14
IUPAC Nameethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate
SMILESC=C(OCCC)c1cc(Cl)ccc1CNc1cc[nH]c1C(=O)OCC
InChIInChI=1S/C19H23ClN2O3/c1-4-10-25-13(3)16-11-15(20)7-6-14(16)12-22-17-8-9-21-18(17)19(23)24-5-2/h6-9,11,21-22H,3-5,10,12H2,1-2H3
InChIKeyJVBKIALVYAHLDK-UHFFFAOYSA-N
XLogP4.85
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.86
LogP ≤ 54.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(4-chloro-2-piperidin-2-ylphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898752
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 67068490
ethyl 3-[(2-bromophenyl)methylamino]-1H-pyrrole-2-carboxylate
CID 169089668
N-[[4-chloro-2-(1-ethoxyethenyl)phenyl]methyl]propan-1-amine
CID 165489704
ethyl 3-(3-chloroanilino)-1H-pyrrole-2-carboxylate
CID 67068489
ethyl 3-[(2-methoxy-2-methylpropyl)amino]-1H-pyrrole-2-carboxylate
CID 67068506
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
ethyl 3-[(2-piperidin-2-yl-3-pyridinyl)methylamino]-1H-pyrrole-2-carboxylate
CID 176898732
propyl 2,5-dichlorobenzoate
CID 43389536
diethyl 4-chlorobenzene-1,2-dicarboxylate
CID 14910056
ethyl 3-[[2-(4-fluorophenyl)acetyl]amino]-1H-pyrrole-2-carboxylate
CID 67052946
propyl 5-chloro-2-hydroxybenzoate
CID 43389601

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate (CID 170959676) is ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate is C=C(OCCC)c1cc(Cl)ccc1CNc1cc[nH]c1C(=O)OCC.
What is the InChIKey of ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is JVBKIALVYAHLDK-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23ClN2O3/c1-4-10-25-13(3)16-11-15(20)7-6-14(16)12-22-17-8-9-21-18(17)19(23)24-5-2/h6-9,11,21-22H,3-5,10,12H2,1-2H3.
What are the key properties of ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 362.86 g/mol, XLogP of 4.85, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-chloro-2-(1-propoxyethenyl)phenyl]methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 170959676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).