ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C17H22N2O3 — CID 706703

IUPACethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cccc(OC)c2)c1C
InChIInChI=1S/C17H22N2O3/c1-5-22-17(20)16-11(2)15(12(3)19-16)10-18-13-7-6-8-14(9-13)21-4/h6-9,18-19H,5,10H2,1-4H3
InChIKeyPXQYSOBYVHCQPX-UHFFFAOYSA-N
MW302.37 g/mol
LogP3.43
Rot. Bonds6

About ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 706703) has the molecular formula C17H22N2O3 and a molecular weight of 302.37 g/mol. Its IUPAC name is ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID706703
Molecular FormulaC17H22N2O3
Molecular Weight302.37 g/mol
Exact Mass302.16
IUPAC Nameethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(CNc2cccc(OC)c2)c1C
InChIInChI=1S/C17H22N2O3/c1-5-22-17(20)16-11(2)15(12(3)19-16)10-18-13-7-6-8-14(9-13)21-4/h6-9,18-19H,5,10H2,1-4H3
InChIKeyPXQYSOBYVHCQPX-UHFFFAOYSA-N
XLogP3.43
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.37
LogP ≤ 53.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 706703) is ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(CNc2cccc(OC)c2)c1C.
What is the InChIKey of ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PXQYSOBYVHCQPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3/c1-5-22-17(20)16-11(2)15(12(3)19-16)10-18-13-7-6-8-14(9-13)21-4/h6-9,18-19H,5,10H2,1-4H3.
What are the key properties of ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 302.37 g/mol, XLogP of 3.43, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3-methoxyanilino)methyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 706703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).