ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate

C24H30N2O4 — CID 42666689

IUPACethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1ccc(C)cc1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C24H30N2O4/c1-8-14-26(23(28)19-12-10-15(3)11-13-19)18(6)22(27)20-16(4)21(24(29)30-9-2)25(7)17(20)5/h8,10-13,18H,1,9,14H2,2-7H3
InChIKeyGFHITCUFMMNMMZ-UHFFFAOYSA-N
MW410.51 g/mol
LogP4.03
Rot. Bonds8

About ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate

ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate (PubChem CID 42666689) has the molecular formula C24H30N2O4 and a molecular weight of 410.51 g/mol. Its IUPAC name is ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
PubChem CID42666689
Molecular FormulaC24H30N2O4
Molecular Weight410.51 g/mol
Exact Mass410.22
IUPAC Nameethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
SMILESC=CCN(C(=O)c1ccc(C)cc1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C
InChIInChI=1S/C24H30N2O4/c1-8-14-26(23(28)19-12-10-15(3)11-13-19)18(6)22(27)20-16(4)21(24(29)30-9-2)25(7)17(20)5/h8,10-13,18H,1,9,14H2,2-7H3
InChIKeyGFHITCUFMMNMMZ-UHFFFAOYSA-N
XLogP4.03
TPSA68.61 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.51
LogP ≤ 54.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 4-[2-[(3-methoxybenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42666698
ethyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42674986
methyl 4-[(2S)-2-[(3-fluorobenzoyl)-prop-2-enylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93144576
ethyl 1,3,5-trimethyl-4-[2-[[(2R)-2-phenylcyclopropanecarbonyl]-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate
CID 42800351
ethyl 4-[2-[(4-fluorobenzoyl)-methylamino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42679971
methyl 4-[2-[(4-chlorobenzoyl)-prop-2-enylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679516
ethyl 4-[(2S)-2-[(4-chlorobenzoyl)-(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 93142356
ethyl 4-[2-[(4-fluorobenzoyl)-prop-2-enylamino]acetyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42672749
ethyl 4-[2-[(4-chlorobenzoyl)-ethylamino]propanoyl]-1-ethyl-3,5-dimethylpyrrole-2-carboxylate
CID 42679826
methyl 4-[2-[(4-chlorobenzoyl)-(3-methylbutyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42677604
ethyl 4-[2-[furan-2-carbonyl(furan-2-ylmethyl)amino]propanoyl]-1,3,5-trimethylpyrrole-2-carboxylate
CID 42675948
ethyl 1,3,5-trimethyl-4-[2-[propyl(thiophene-2-carbonyl)amino]propanoyl]pyrrole-2-carboxylate
CID 42676004

Frequently Asked Questions

What is the IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
The IUPAC name of ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate (CID 42666689) is ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
The canonical SMILES for ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate is C=CCN(C(=O)c1ccc(C)cc1)C(C)C(=O)c1c(C)c(C(=O)OCC)n(C)c1C.
What is the InChIKey of ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
The InChIKey is GFHITCUFMMNMMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O4/c1-8-14-26(23(28)19-12-10-15(3)11-13-19)18(6)22(27)20-16(4)21(24(29)30-9-2)25(7)17(20)5/h8,10-13,18H,1,9,14H2,2-7H3.
What are the key properties of ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate?
ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate has a molecular weight of 410.51 g/mol, XLogP of 4.03, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1,3,5-trimethyl-4-[2-[(4-methylbenzoyl)-prop-2-enylamino]propanoyl]pyrrole-2-carboxylate is sourced from PubChem (CID 42666689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).