ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate

C18H29N3O3 — CID 53090629

IUPACethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)NCCN2CCCC2)c1C
InChIInChI=1S/C18H29N3O3/c1-4-24-18(23)17-13(2)15(20-14(17)3)7-8-16(22)19-9-12-21-10-5-6-11-21/h20H,4-12H2,1-3H3,(H,19,22)
InChIKeyVBYZKYIGFXFYRC-UHFFFAOYSA-N
MW335.45 g/mol
LogP1.95
Rot. Bonds8

About ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate

ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate (PubChem CID 53090629) has the molecular formula C18H29N3O3 and a molecular weight of 335.45 g/mol. Its IUPAC name is ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate.

Molecular Properties

Compound Nameethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
PubChem CID53090629
Molecular FormulaC18H29N3O3
Molecular Weight335.45 g/mol
Exact Mass335.22
IUPAC Nameethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate
SMILESCCOC(=O)c1c(C)[nH]c(CCC(=O)NCCN2CCCC2)c1C
InChIInChI=1S/C18H29N3O3/c1-4-24-18(23)17-13(2)15(20-14(17)3)7-8-16(22)19-9-12-21-10-5-6-11-21/h20H,4-12H2,1-3H3,(H,19,22)
InChIKeyVBYZKYIGFXFYRC-UHFFFAOYSA-N
XLogP1.95
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate with MolForge

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Related Compounds

ethyl 5-[3-(butylamino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090612
ethyl 2,4-dimethyl-5-[3-(4-methylanilino)-3-oxopropyl]-1H-pyrrole-3-carboxylate
CID 53090607
ethyl 1,2,4-trimethyl-5-[3-[2-(4-methylpiperazin-1-yl)ethylamino]-3-oxopropyl]pyrrole-3-carboxylate
CID 53090703
ethyl 5-(2-aminoethyl)-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 170887754
ethyl 5-[4-[(2S)-1-[2-(azepan-1-yl)ethylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871417
ethyl 5-formyl-4-methyl-2-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]-1H-pyrrole-3-carboxylate
CID 143553269
ethyl 2,4-dimethyl-5-[3-oxo-3-(pyridin-3-ylmethylamino)propyl]-1H-pyrrole-3-carboxylate
CID 53008695
ethyl 5-[3-(2-bromoanilino)-3-oxopropyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 53090557
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
ethyl 3,5-dimethyl-4-[3-oxo-3-[3-(2-pyrrolidin-1-ylethylcarbamoyl)piperidin-1-yl]propyl]-1H-pyrrole-2-carboxylate
CID 50805590
N-(2-piperidin-1-ylethyl)pentanamide
CID 70962894
ethyl 2,4-dimethyl-5-[(3R)-3-(2-morpholin-4-ylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043480

Frequently Asked Questions

What is the IUPAC name of ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate?
The IUPAC name of ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate (CID 53090629) is ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate.
What is the SMILES notation for ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate?
The canonical SMILES for ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate is CCOC(=O)c1c(C)[nH]c(CCC(=O)NCCN2CCCC2)c1C.
What is the InChIKey of ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate?
The InChIKey is VBYZKYIGFXFYRC-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H29N3O3/c1-4-24-18(23)17-13(2)15(20-14(17)3)7-8-16(22)19-9-12-21-10-5-6-11-21/h20H,4-12H2,1-3H3,(H,19,22).
What are the key properties of ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate?
ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate has a molecular weight of 335.45 g/mol, XLogP of 1.95, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2,4-dimethyl-5-[3-oxo-3-(2-pyrrolidin-1-ylethylamino)propyl]-1H-pyrrole-3-carboxylate is sourced from PubChem (CID 53090629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).