methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

C21H28N4O6 — CID 168565746

IUPACmethyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)NCCN2CCOCC2)C(=O)N(CCO)C1
InChIInChI=1S/C21H28N4O6/c1-30-21(29)16-14-25(8-11-26)20(28)18(16)23-17-5-3-2-4-15(17)19(27)22-6-7-24-9-12-31-13-10-24/h2-5,23,26H,6-14H2,1H3,(H,22,27)
InChIKeyBFELGNGPBKRBCH-UHFFFAOYSA-N
MW432.48 g/mol
LogP-0.58
Rot. Bonds9

About methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate

methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565746) has the molecular formula C21H28N4O6 and a molecular weight of 432.48 g/mol. Its IUPAC name is methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565746
Molecular FormulaC21H28N4O6
Molecular Weight432.48 g/mol
Exact Mass432.20
IUPAC Namemethyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)NCCN2CCOCC2)C(=O)N(CCO)C1
InChIInChI=1S/C21H28N4O6/c1-30-21(29)16-14-25(8-11-26)20(28)18(16)23-17-5-3-2-4-15(17)19(27)22-6-7-24-9-12-31-13-10-24/h2-5,23,26H,6-14H2,1H3,(H,22,27)
InChIKeyBFELGNGPBKRBCH-UHFFFAOYSA-N
XLogP-0.58
TPSA120.44 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.48
LogP ≤ 5-0.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate with MolForge

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Related Compounds

methyl 4-[2-[(3,4-dimethoxyphenyl)methylcarbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562620
methyl 4-[2-[(4-anilinophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565289
methyl 4-[3-fluoro-2-(2-methoxyethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563981
methyl 4-(2-ethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564311
methyl 1-(2-hydroxyethyl)-5-oxo-4-[2-(propan-2-ylamino)anilino]-2H-pyrrole-3-carboxylate
CID 168561437
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-propan-2-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-(5-chloro-2-morpholin-4-ylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564893
methyl 4-(2-chloro-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564566
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 1-(2-hydroxyethyl)-4-[4-(2-hydroxyethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563550
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228

Frequently Asked Questions

What is the IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate (CID 168565746) is methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2C(=O)NCCN2CCOCC2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is BFELGNGPBKRBCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N4O6/c1-30-21(29)16-14-25(8-11-26)20(28)18(16)23-17-5-3-2-4-15(17)19(27)22-6-7-24-9-12-31-13-10-24/h2-5,23,26H,6-14H2,1H3,(H,22,27).
What are the key properties of methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate?
methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 432.48 g/mol, XLogP of -0.58, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).