ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

C24H30N2O5 — CID 42666698

IUPACethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1cccc(OC)c1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C24H30N2O5/c1-8-13-26(23(28)18-11-10-12-19(14-18)30-7)17(5)22(27)20-15(3)21(24(29)31-9-2)25(6)16(20)4/h8,10-12,14,17H,1,9,13H2,2-7H3
InChIKeyOHKHVNLNRAGHRG-UHFFFAOYSA-N
MW426.51 g/mol
LogP3.73
Rot. Bonds9

About ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate

ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (PubChem CID 42666698) has the molecular formula C24H30N2O5 and a molecular weight of 426.51 g/mol. Its IUPAC name is ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
PubChem CID42666698
Molecular FormulaC24H30N2O5
Molecular Weight426.51 g/mol
Exact Mass426.22
IUPAC Nameethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1cccc(OC)c1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C24H30N2O5/c1-8-13-26(23(28)18-11-10-12-19(14-18)30-7)17(5)22(27)20-15(3)21(24(29)31-9-2)25(6)16(20)4/h8,10-12,14,17H,1,9,13H2,2-7H3
InChIKeyOHKHVNLNRAGHRG-UHFFFAOYSA-N
XLogP3.73
TPSA77.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.51
LogP ≤ 53.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42666689
methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576
methyl 4-[2-[(3-methoxybenzoyl)-(3-methoxypropyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677500
methyl 4-[2-[(3-methoxybenzoyl)-propan-2-ylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677448
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
methyl 4-[2-[(4-methoxybenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677596
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
ethyl 4-[2-[cyclohexyl-(4-methoxybenzoyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679958
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356
ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42676004
methyl 4-[(2S)-2-[cyclopropyl-(3-methoxybenzoyl)amino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 93145489

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate (CID 42666698) is ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is C=CCN(C(=O)c1cccc(OC)c1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.
What is the InChIKey of ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
The InChIKey is OHKHVNLNRAGHRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O5/c1-8-13-26(23(28)18-11-10-12-19(14-18)30-7)17(5)22(27)20-15(3)21(24(29)31-9-2)25(6)16(20)4/h8,10-12,14,17H,1,9,13H2,2-7H3.
What are the key properties of ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate?
ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate has a molecular weight of 426.51 g/mol, XLogP of 3.73, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate is sourced from PubChem (CID 42666698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).