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

C21H23N3O4 — CID 168565802

IUPACmethyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(NCc3ccccc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)18-14-24(11-12-25)20(26)19(18)23-17-9-7-16(8-10-17)22-13-15-5-3-2-4-6-15/h2-10,22-23,25H,11-14H2,1H3
InChIKeyOWCURAHNFBUTIV-UHFFFAOYSA-N
MW381.43 g/mol
LogP1.97
Rot. Bonds8

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

methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (PubChem CID 168565802) has the molecular formula C21H23N3O4 and a molecular weight of 381.43 g/mol. Its IUPAC name is methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.

Molecular Properties

Compound Namemethyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
PubChem CID168565802
Molecular FormulaC21H23N3O4
Molecular Weight381.43 g/mol
Exact Mass381.17
IUPAC Namemethyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
SMILESCOC(=O)C1=C(Nc2ccc(NCc3ccccc3)cc2)C(=O)N(CCO)C1
InChIInChI=1S/C21H23N3O4/c1-28-21(27)18-14-24(11-12-25)20(26)19(18)23-17-9-7-16(8-10-17)22-13-15-5-3-2-4-6-15/h2-10,22-23,25H,11-14H2,1H3
InChIKeyOWCURAHNFBUTIV-UHFFFAOYSA-N
XLogP1.97
TPSA90.90 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.43
LogP ≤ 51.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

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Related Compounds

methyl 1-(2-hydroxyethyl)-5-oxo-4-[4-(phenylmethoxycarbonylaminomethyl)anilino]-2H-pyrrole-3-carboxylate
CID 168565402
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-tritylanilino)-2H-pyrrole-3-carboxylate
CID 168561735
methyl 4-[4-(4-benzylpiperazin-1-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168562923
methyl 1-(2-hydroxyethyl)-4-[4-(2-methoxy-2-oxoethyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168564610
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylphenyl)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168565428
methyl 4-(4-carbamoylanilino)-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561740
methyl 4-[4-(1,2-dimethyl-3,5-dioxo-1,2,4-triazolidin-4-yl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168564426
methyl 4-[4-(difluoromethyl)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168561734
methyl 1-(2-hydroxyethyl)-5-oxo-4-(4-trimethoxysilylanilino)-2H-pyrrole-3-carboxylate
CID 168563078
methyl 1-(2-hydroxyethyl)-4-[4-(2-methylpropanoylamino)anilino]-5-oxo-2H-pyrrole-3-carboxylate
CID 168563813
methyl 1-(2-hydroxyethyl)-4-(4-nitroanilino)-5-oxo-2H-pyrrole-3-carboxylate
CID 168560937
methyl 4-[2-[(4-anilinophenyl)carbamoyl]anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate
CID 168565289

Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The IUPAC name of methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate (CID 168565802) is methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate.
What is the SMILES notation for methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The canonical SMILES for methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is COC(=O)C1=C(Nc2ccc(NCc3ccccc3)cc2)C(=O)N(CCO)C1.
What is the InChIKey of methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
The InChIKey is OWCURAHNFBUTIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N3O4/c1-28-21(27)18-14-24(11-12-25)20(26)19(18)23-17-9-7-16(8-10-17)22-13-15-5-3-2-4-6-15/h2-10,22-23,25H,11-14H2,1H3.
What are the key properties of methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate?
methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate has a molecular weight of 381.43 g/mol, XLogP of 1.97, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(benzylamino)anilino]-1-(2-hydroxyethyl)-5-oxo-2H-pyrrole-3-carboxylate is sourced from PubChem (CID 168565802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).