ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

C19H23N3O5 — CID 2134054

IUPACethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C19H23N3O5/c1-6-27-19(24)16-11(2)17(21-12(16)3)18(23)22-20-10-13-7-8-14(25-4)15(9-13)26-5/h7-10,21H,6H2,1-5H3,(H,22,23)
InChIKeyGJZFCLGIUBQRDQ-UHFFFAOYSA-N
MW373.41 g/mol
LogP2.59
Rot. Bonds7

About ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate

ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (PubChem CID 2134054) has the molecular formula C19H23N3O5 and a molecular weight of 373.41 g/mol. Its IUPAC name is ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
PubChem CID2134054
Molecular FormulaC19H23N3O5
Molecular Weight373.41 g/mol
Exact Mass373.16
IUPAC Nameethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2ccc(OC)c(OC)c2)c1C
InChIInChI=1S/C19H23N3O5/c1-6-27-19(24)16-11(2)17(21-12(16)3)18(23)22-20-10-13-7-8-14(25-4)15(9-13)26-5/h7-10,21H,6H2,1-5H3,(H,22,23)
InChIKeyGJZFCLGIUBQRDQ-UHFFFAOYSA-N
XLogP2.59
TPSA102.01 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.41
LogP ≤ 52.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-N,4-N-bis[(3-methoxyphenyl)methylideneamino]-3,5-dimethyl-1H-pyrrole-2,4-dicarboxamide
CID 12005134
ethyl 5-[(E)-N-[(3,4-dimethoxyphenyl)carbamothioylamino]-C-methylcarbonimidoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 135577408
2-O-ethyl 4-O-[2-(2-methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 2601280
[(Z)-(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5354158
N-[(E)-(3,4-dimethoxyphenyl)methylideneamino]-3,4-diethoxybenzamide
CID 126324627
ethyl N-[(4-ethoxy-3-methoxyphenyl)methylideneamino]carbamate
CID 2590100
N'-[(Z)-(3-ethoxy-4-methoxyphenyl)methylideneamino]oxamide
CID 9120925
N,N'-bis[(3,4-dimethoxyphenyl)methylideneamino]propanediamide
CID 5144233
1-[(Z)-(3,4-dimethoxyphenyl)methylideneamino]-3-[(3,4-dimethoxyphenyl)methylideneamino]urea
CID 5355980
ethyl 5-[2-[2-(2-methoxy-4-prop-1-enylphenoxy)acetyl]oxyacetyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 3619176
4-O-ethyl 2-O-(2-methoxyphenyl) 3,5-dimethyl-1H-pyrrole-2,4-dicarboxylate
CID 51149667
ethyl 2-[4-[(carbamothioylhydrazinylidene)methyl]-2-methoxyphenoxy]acetate
CID 4279032

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate (CID 2134054) is ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(C(=O)NN=Cc2ccc(OC)c(OC)c2)c1C.
What is the InChIKey of ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
The InChIKey is GJZFCLGIUBQRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23N3O5/c1-6-27-19(24)16-11(2)17(21-12(16)3)18(23)22-20-10-13-7-8-14(25-4)15(9-13)26-5/h7-10,21H,6H2,1-5H3,(H,22,23).
What are the key properties of ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate?
ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate has a molecular weight of 373.41 g/mol, XLogP of 2.59, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[(3,4-dimethoxyphenyl)methylideneamino]carbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 2134054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).