ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

C22H29N3O3 — CID 7708936

IUPACethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C22H29N3O3/c1-5-28-22(27)24-12-10-18(11-13-24)23-21(26)20-14-16(3)25(17(20)4)19-8-6-15(2)7-9-19/h6-9,14,18H,5,10-13H2,1-4H3,(H,23,26)
InChIKeyMYRDZQWKLQFIJJ-UHFFFAOYSA-N
MW383.49 g/mol
LogP3.75
Rot. Bonds4

About ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate

ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (PubChem CID 7708936) has the molecular formula C22H29N3O3 and a molecular weight of 383.49 g/mol. Its IUPAC name is ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
PubChem CID7708936
Molecular FormulaC22H29N3O3
Molecular Weight383.49 g/mol
Exact Mass383.22
IUPAC Nameethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate
SMILESCCOC(=O)N1CCC(NC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)CC1
InChIInChI=1S/C22H29N3O3/c1-5-28-22(27)24-12-10-18(11-13-24)23-21(26)20-14-16(3)25(17(20)4)19-8-6-15(2)7-9-19/h6-9,14,18H,5,10-13H2,1-4H3,(H,23,26)
InChIKeyMYRDZQWKLQFIJJ-UHFFFAOYSA-N
XLogP3.75
TPSA63.57 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500383.49
LogP ≤ 53.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'pyrrole_A(118)', 'substructure': 'N/A'}

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Related Compounds

1-(4-chlorophenyl)-2,5-dimethyl-N-[1-[2-oxo-2-(propylamino)ethyl]piperidin-4-yl]pyrrole-3-carboxamide
CID 52711859
ethyl 4-[[4-[(1-ethoxycarbonylpiperidin-4-yl)carbamoyl]benzoyl]amino]piperidine-1-carboxylate
CID 24644255
ethyl 4-[[2-(aminomethyl)benzoyl]amino]piperidine-1-carboxylate
CID 110451816
ethyl 4-[(4-methoxy-2,5-dimethylbenzoyl)amino]piperidine-1-carboxylate
CID 110761607
N-(4-aminocyclohexyl)-1-(4-chlorophenyl)-2,5-dimethylpyrrole-3-carboxamide;hydrochloride
CID 119474321
ethyl 4-[[4-(2,5-dioxopyrrolidin-1-yl)benzoyl]amino]piperidine-1-carboxylate
CID 31542255
ethyl 4-[(2,5-dichlorothiophene-3-carbonyl)amino]piperidine-1-carboxylate
CID 2815508
ethyl 4-benzamidopiperidine-1-carboxylate
CID 18120666
ethyl 4-[3-(4-methylphenyl)propanoylamino]piperidine-1-carboxylate
CID 24554705
ethyl 4-[2-(4-methylphenyl)ethylcarbamoylamino]piperidine-1-carboxylate
CID 108891194
N-[1-[1-(4-fluorophenyl)-2,5-dimethylpyrrole-3-carbonyl]piperidin-4-yl]benzamide
CID 18268324
ethyl 4-[(2-amino-3-fluorobenzoyl)amino]piperidine-1-carboxylate
CID 110451817

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The IUPAC name of ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate (CID 7708936) is ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate.
What is the SMILES notation for ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The canonical SMILES for ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is CCOC(=O)N1CCC(NC(=O)c2cc(C)n(-c3ccc(C)cc3)c2C)CC1.
What is the InChIKey of ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
The InChIKey is MYRDZQWKLQFIJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29N3O3/c1-5-28-22(27)24-12-10-18(11-13-24)23-21(26)20-14-16(3)25(17(20)4)19-8-6-15(2)7-9-19/h6-9,14,18H,5,10-13H2,1-4H3,(H,23,26).
What are the key properties of ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate?
ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate has a molecular weight of 383.49 g/mol, XLogP of 3.75, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[[2,5-dimethyl-1-(4-methylphenyl)pyrrole-3-carbonyl]amino]piperidine-1-carboxylate is sourced from PubChem (CID 7708936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).