ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate

C16H20N2O4 — CID 67068490

IUPACethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C16H20N2O4/c1-4-22-16(19)15-13(7-8-17-15)18-10-11-5-6-12(20-2)9-14(11)21-3/h5-9,17-18H,4,10H2,1-3H3
InChIKeySAVRXDRPYRIZMB-UHFFFAOYSA-N
MW304.35 g/mol
LogP2.82
Rot. Bonds7

About ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate

ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate (PubChem CID 67068490) has the molecular formula C16H20N2O4 and a molecular weight of 304.35 g/mol. Its IUPAC name is ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
PubChem CID67068490
Molecular FormulaC16H20N2O4
Molecular Weight304.35 g/mol
Exact Mass304.14
IUPAC Nameethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]ccc1NCc1ccc(OC)cc1OC
InChIInChI=1S/C16H20N2O4/c1-4-22-16(19)15-13(7-8-17-15)18-10-11-5-6-12(20-2)9-14(11)21-3/h5-9,17-18H,4,10H2,1-3H3
InChIKeySAVRXDRPYRIZMB-UHFFFAOYSA-N
XLogP2.82
TPSA72.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.35
LogP ≤ 52.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-[(2,4-dimethoxyphenyl)methyl]-2,4-dimethoxyaniline
CID 39427088
ethyl 3-[(2-methoxy-2-methylpropyl)amino]-1H-pyrrole-2-carboxylate
CID 67068506
ethyl 4-amino-6-[(2,4-dimethoxyphenyl)methylamino]pyridine-3-carboxylate
CID 154640277
ethyl 2-[(2,4-dimethoxyphenyl)methylamino]butanoate
CID 64669981
ethyl 4-[(2,4-dimethoxyphenyl)methylamino]-6-methyl-2-methylsulfanylpyrimidine-5-carboxylate
CID 122442173
(2,4-dimethoxyphenyl)methylurea
CID 53362457
ethyl 3-(carbamoylamino)-1H-pyrrole-2-carboxylate
CID 55266586
ethyl 4-(2,4-dimethoxyphenyl)-3-oxobutanoate
CID 45156317
5-bromo-N-[(2,4-dimethoxyphenyl)methyl]-2-methoxyaniline
CID 61061133
N-[(2,4-dimethoxyphenyl)methyl]-2,5-dimethylaniline
CID 775191
ethyl 3-[(2,4-dimethoxyphenyl)methylcarbamoyl]-5-(4-methoxybenzoyl)-4-(4-methoxyphenyl)-1H-pyrrole-2-carboxylate
CID 11964076
4-bromo-2-N-[(2,4-dimethoxyphenyl)methyl]benzene-1,2-diamine
CID 65342577

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate (CID 67068490) is ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]ccc1NCc1ccc(OC)cc1OC.
What is the InChIKey of ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate?
The InChIKey is SAVRXDRPYRIZMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N2O4/c1-4-22-16(19)15-13(7-8-17-15)18-10-11-5-6-12(20-2)9-14(11)21-3/h5-9,17-18H,4,10H2,1-3H3.
What are the key properties of ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate?
ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate has a molecular weight of 304.35 g/mol, XLogP of 2.82, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[(2,4-dimethoxyphenyl)methylamino]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 67068490), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).