methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate

C15H18N2O3 — CID 79415382

IUPACmethyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(OC)c(C)c2)[nH]1
InChIInChI=1S/C15H18N2O3/c1-10-8-11(5-7-14(10)19-2)16-9-12-4-6-13(17-12)15(18)20-3/h4-8,16-17H,9H2,1-3H3
InChIKeyDOJLZKPRYJNNOK-UHFFFAOYSA-N
MW274.32 g/mol
LogP2.73
Rot. Bonds5

About methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate

methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79415382) has the molecular formula C15H18N2O3 and a molecular weight of 274.32 g/mol. Its IUPAC name is methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79415382
Molecular FormulaC15H18N2O3
Molecular Weight274.32 g/mol
Exact Mass274.13
IUPAC Namemethyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCOC(=O)c1ccc(CNc2ccc(OC)c(C)c2)[nH]1
InChIInChI=1S/C15H18N2O3/c1-10-8-11(5-7-14(10)19-2)16-9-12-4-6-13(17-12)15(18)20-3/h4-8,16-17H,9H2,1-3H3
InChIKeyDOJLZKPRYJNNOK-UHFFFAOYSA-N
XLogP2.73
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.32
LogP ≤ 52.73
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_C(246)', 'substructure': 'N/A'}

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Related Compounds

methyl 5-[(3,4-dicyanoanilino)methyl]-1H-pyrrole-2-carboxylate
CID 107788431
methyl 5-[(4-methyl-3-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79407036
methyl 5-[(3-chloro-4-fluoroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415612
2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033
methyl 5-[[4-(carbamoylamino)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79407152
methyl 5-[(4-propan-2-ylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415604
methyl 5-[(3-chloro-4-nitroanilino)methyl]-1H-pyrrole-2-carboxylate
CID 82865353
methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79406436
methyl 5-[[4-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79413140
methyl 5-[[3-(difluoromethoxy)anilino]methyl]-1H-pyrrole-2-carboxylate
CID 79406873
4-methoxy-3-methyl-N-[(2,4,5-trimethylphenyl)methyl]aniline
CID 63455858
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276

Frequently Asked Questions

What is the IUPAC name of methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate (CID 79415382) is methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate is COC(=O)c1ccc(CNc2ccc(OC)c(C)c2)[nH]1.
What is the InChIKey of methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is DOJLZKPRYJNNOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18N2O3/c1-10-8-11(5-7-14(10)19-2)16-9-12-4-6-13(17-12)15(18)20-3/h4-8,16-17H,9H2,1-3H3.
What are the key properties of methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 274.32 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79415382), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).