methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H28N2O6 — CID 42672885

IUPACmethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O6/c1-14-19(15(2)23-20(14)22(27)30-5)18(25)13-24(11-6-12-28-3)21(26)16-7-9-17(29-4)10-8-16/h7-10,23H,6,11-13H2,1-5H3
InChIKeyPUFYNUVOOAWULX-UHFFFAOYSA-N
MW416.47 g/mol
LogP2.79
Rot. Bonds10

About methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42672885) has the molecular formula C22H28N2O6 and a molecular weight of 416.47 g/mol. Its IUPAC name is methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42672885
Molecular FormulaC22H28N2O6
Molecular Weight416.47 g/mol
Exact Mass416.19
IUPAC Namemethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCOCCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)c1ccc(OC)cc1
InChIInChI=1S/C22H28N2O6/c1-14-19(15(2)23-20(14)22(27)30-5)18(25)13-24(11-6-12-28-3)21(26)16-7-9-17(29-4)10-8-16/h7-10,23H,6,11-13H2,1-5H3
InChIKeyPUFYNUVOOAWULX-UHFFFAOYSA-N
XLogP2.79
TPSA97.93 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.47
LogP ≤ 52.79
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

methyl 4-[2-[ethyl-(4-methylbenzoyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672864
methyl 4-[2-[benzoyl(ethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672863
ethyl 4-[2-[(4-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672983
ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
methyl 4-[2-[(3-methoxybenzoyl)-(2-morpholin-4-ylethyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671048
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822625
methyl 4-[2-[(3-fluorobenzoyl)-(3-methylbutyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42672963
methyl 4-[2-[(3-fluorobenzoyl)-(2-methylpropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671054
ethyl 4-[2-[3-ethoxypropyl-(4-methoxybenzoyl)amino]acetyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42672797
methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674362
ethyl 4-[2-[2-methoxyethyl(thiophene-2-carbonyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42671088
methyl 5-[2-(4-methoxyphenyl)ethylcarbamoyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 51157865

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42672885) is methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is COCCCN(CC(=O)c1c(C)[nH]c(C(=O)OC)c1C)C(=O)c1ccc(OC)cc1.
What is the InChIKey of methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is PUFYNUVOOAWULX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H28N2O6/c1-14-19(15(2)23-20(14)22(27)30-5)18(25)13-24(11-6-12-28-3)21(26)16-7-9-17(29-4)10-8-16/h7-10,23H,6,11-13H2,1-5H3.
What are the key properties of methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 416.47 g/mol, XLogP of 2.79, 10 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42672885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).