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

C23H31N3O5 — CID 168561129

IUPACmethyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)NC2CCCCCCC2)C(=O)N(CCO)C1
InChIInChI=1S/C23H31N3O5/c1-31-23(30)18-15-26(13-14-27)22(29)20(18)25-19-12-8-7-11-17(19)21(28)24-16-9-5-3-2-4-6-10-16/h7-8,11-12,16,25,27H,2-6,9-10,13-15H2,1H3,(H,24,28)
InChIKeyTXWQRNCDDNCKBJ-UHFFFAOYSA-N
MW429.52 g/mol
LogP2.20
Rot. Bonds7

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

methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168561129) has the molecular formula C23H31N3O5 and a molecular weight of 429.52 g/mol. Its IUPAC name is methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168561129
Molecular FormulaC23H31N3O5
Molecular Weight429.52 g/mol
Exact Mass429.23
IUPAC Namemethyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccccc2C(=O)NC2CCCCCCC2)C(=O)N(CCO)C1
InChIInChI=1S/C23H31N3O5/c1-31-23(30)18-15-26(13-14-27)22(29)20(18)25-19-12-8-7-11-17(19)21(28)24-16-9-5-3-2-4-6-10-16/h7-8,11-12,16,25,27H,2-6,9-10,13-15H2,1H3,(H,24,28)
InChIKeyTXWQRNCDDNCKBJ-UHFFFAOYSA-N
XLogP2.20
TPSA107.97 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.52
LogP ≤ 52.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-(2-prop-1-en-2-ylanilino)-2H-pyrrole-3-carboxylate
CID 168561270
methyl 4-[2-(cyclopropylmethylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563045
methyl 1-(2-hydroxyethyl)-4-[2-(2-morpholin-4-ylethylcarbamoyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565746
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-yloxyanilino)-2H-pyrrole-3-carboxylate
CID 168561554
methyl 4-[2-(dimethoxymethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563046
methyl 1-(2-hydroxyethyl)-4-[(5-hydroxynaphthalen-1-yl)amino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168562830
methyl 1-(2-hydroxyethyl)-4-(3-methoxy-2-methylanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168563228
methyl 4-[5-(cyclopentanecarbonylamino)-2-methylanilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565497
methyl 1-(2-hydroxyethyl)-4-[5-methyl-2-[(2-methylbenzoyl)amino]anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168561049
methyl 4-(2-ethoxy-3-fluoroanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564180
methyl 4-(2-hydroxy-3,4-dimethylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565831

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168561129) is methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccccc2C(=O)NC2CCCCCCC2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is TXWQRNCDDNCKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O5/c1-31-23(30)18-15-26(13-14-27)22(29)20(18)25-19-12-8-7-11-17(19)21(28)24-16-9-5-3-2-4-6-10-16/h7-8,11-12,16,25,27H,2-6,9-10,13-15H2,1H3,(H,24,28).
What are the key properties of methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 429.52 g/mol, XLogP of 2.20, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(cyclooctylcarbamoyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168561129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).