ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C22H27N3O7 — CID 42800464

IUPACethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C22H27N3O7/c1-6-32-22(28)19-13(2)18(14(3)23-19)20(26)15(4)24(11-12-31-5)21(27)16-7-9-17(10-8-16)25(29)30/h7-10,15,23H,6,11-12H2,1-5H3
InChIKeyKNYQASHDLOWHSU-UHFFFAOYSA-N
MW445.47 g/mol
LogP3.08
Rot. Bonds10

About ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42800464) has the molecular formula C22H27N3O7 and a molecular weight of 445.47 g/mol. Its IUPAC name is ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42800464
Molecular FormulaC22H27N3O7
Molecular Weight445.47 g/mol
Exact Mass445.18
IUPAC Nameethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2)c1C
InChIInChI=1S/C22H27N3O7/c1-6-32-22(28)19-13(2)18(14(3)23-19)20(26)15(4)24(11-12-31-5)21(27)16-7-9-17(10-8-16)25(29)30/h7-10,15,23H,6,11-12H2,1-5H3
InChIKeyKNYQASHDLOWHSU-UHFFFAOYSA-N
XLogP3.08
TPSA131.84 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.47
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(4-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674413
methyl 4-[2-[(4-chlorobenzoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674362
ethyl 4-[(2S)-2-[2-methoxyethyl(2-methylpropanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93139955
ethyl 4-[2-[(4-fluorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674390
ethyl 4-[(2R)-2-[2-methoxyethyl(propan-2-ylcarbamoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93140008
ethyl 4-[2-[(4-fluorobenzoyl)-[(4-fluorophenyl)methyl]amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674426
ethyl 4-[2-[(4-ethoxy-4-oxobutanoyl)-(2-methoxyethyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 46130587
ethyl 4-[2-[(4-chlorobenzoyl)-(2-methylpropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674404
ethyl 4-[(2R)-2-[acetyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141252
ethyl 4-[(2S)-2-[furan-2-carbonyl(3-methoxypropyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 93141251
ethyl 4-[2-[(4-fluorophenyl)methyl-(4-methoxybenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42674433
ethyl 4-[2-[3-methoxypropyl(3-methylbutanoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 42822503

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42800464) is ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)C(C)N(CCOC)C(=O)c2ccc([N+](=O)[O-])cc2)c1C.
What is the InChIKey of ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is KNYQASHDLOWHSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O7/c1-6-32-22(28)19-13(2)18(14(3)23-19)20(26)15(4)24(11-12-31-5)21(27)16-7-9-17(10-8-16)25(29)30/h7-10,15,23H,6,11-12H2,1-5H3.
What are the key properties of ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 445.47 g/mol, XLogP of 3.08, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[2-methoxyethyl-(4-nitrobenzoyl)amino]propanoyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42800464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).