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

C16H20N2O3 — CID 79406436

IUPACmethyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCCOc1ccc(NCc2ccc(C(=O)OC)[nH]2)cc1
InChIInChI=1S/C16H20N2O3/c1-3-10-21-14-7-4-12(5-8-14)17-11-13-6-9-15(18-13)16(19)20-2/h4-9,17-18H,3,10-11H2,1-2H3
InChIKeyWYUVFFGHDRITSI-UHFFFAOYSA-N
MW288.35 g/mol
LogP3.20
Rot. Bonds7

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

methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate (PubChem CID 79406436) has the molecular formula C16H20N2O3 and a molecular weight of 288.35 g/mol. Its IUPAC name is methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
PubChem CID79406436
Molecular FormulaC16H20N2O3
Molecular Weight288.35 g/mol
Exact Mass288.15
IUPAC Namemethyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate
SMILESCCCOc1ccc(NCc2ccc(C(=O)OC)[nH]2)cc1
InChIInChI=1S/C16H20N2O3/c1-3-10-21-14-7-4-12(5-8-14)17-11-13-6-9-15(18-13)16(19)20-2/h4-9,17-18H,3,10-11H2,1-2H3
InChIKeyWYUVFFGHDRITSI-UHFFFAOYSA-N
XLogP3.20
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.35
LogP ≤ 53.20
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-[(4-methoxy-3-methylanilino)methyl]-1H-pyrrole-2-carboxylate
CID 79415382
2-chloro-5-[(5-methoxycarbonyl-1H-pyrrol-2-yl)methylamino]benzoic acid
CID 79408033
methyl 5-[(2-butoxyethylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415460
4-fluoro-N-[(4-propoxyphenyl)methyl]aniline
CID 40650179
2-(4-propoxyanilino)acetic acid
CID 15310375
methyl 5-[(propan-2-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415276
2-(4-propoxyanilino)-N-(4-propoxyphenyl)acetamide
CID 54820383
4-(2-methoxyethoxy)-N-[(2-propoxyphenyl)methyl]aniline
CID 54799789
N-[(4-methylsulfanylphenyl)methyl]-4-propoxyaniline
CID 62327458
methyl 5-[(pyrrol-1-ylamino)methyl]-1H-pyrrole-2-carboxylate
CID 79415396
methyl 5-[[(3-methoxy-3-oxopropyl)amino]methyl]-1H-pyrrole-2-carboxylate
CID 79415866
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-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate (CID 79406436) is methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate is CCCOc1ccc(NCc2ccc(C(=O)OC)[nH]2)cc1.
What is the InChIKey of methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate?
The InChIKey is WYUVFFGHDRITSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O3/c1-3-10-21-14-7-4-12(5-8-14)17-11-13-6-9-15(18-13)16(19)20-2/h4-9,17-18H,3,10-11H2,1-2H3.
What are the key properties of methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate?
methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate has a molecular weight of 288.35 g/mol, XLogP of 3.20, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 5-[(4-propoxyanilino)methyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 79406436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).