methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate

C16H20N2O2 — CID 79415604

IUPACmethyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C(C)C)cc2)[nH]1
InChIInChI=1S/C16H20N2O2/c1-11(2)12-4-6-13(7-5-12)17-10-14-8-9-15(18-14)16(19)20-3/h4-9,11,17-18H,10H2,1-3H3
InChIKeyVYTWHEPKRNEGPY-UHFFFAOYSA-N
MW272.35 g/mol
LogP3.54
Rot. Bonds5

About methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415604) has the molecular formula C16H20N2O2 and a molecular weight of 272.35 g/mol. Its IUPAC name is methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415604
Molecular FormulaC16H20N2O2
Molecular Weight272.35 g/mol
Exact Mass272.15
IUPAC Namemethyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(C(C)C)cc2)[nH]1
InChIInChI=1S/C16H20N2O2/c1-11(2)12-4-6-13(7-5-12)17-10-14-8-9-15(18-14)16(19)20-3/h4-9,11,17-18H,10H2,1-3H3
InChIKeyVYTWHEPKRNEGPY-UHFFFAOYSA-N
XLogP3.54
TPSA54.12 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.35
LogP ≤ 53.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79407152
methyl 5-[[4-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79413140
methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406436
2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033
methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415612
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
methyl 5-[[[(1S)-1-(4-chlorophenyl)ethyl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 81352838
methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
CID 107788431
methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 82865353
methyl 5-[[3-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79406873
methyl 5-[(3-methylbutylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415521
methyl 5-[[[1-(dimethylamino)-1-oxopropan-2-yl]amino]methyl]-1H-pyrrole-2-carboxylate
CID 79416366

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate (CID 79415604) is methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc(C(C)C)cc2)[nH]1.
What is the InChIKey of methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is VYTWHEPKRNEGPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O2/c1-11(2)12-4-6-13(7-5-12)17-10-14-8-9-15(18-14)16(19)20-3/h4-9,11,17-18H,10H2,1-3H3.
What are the key properties of methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 272.35 g/mol, XLogP of 3.54, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).