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

C25H33N3O4 — CID 20934069

IUPACethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NCc3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C25H33N3O4/c1-5-32-25(31)23-17(3)22(18(4)27-23)24(30)28-12-10-19(11-13-28)14-21(29)26-15-20-8-6-16(2)7-9-20/h6-9,19,27H,5,10-15H2,1-4H3,(H,26,29)
InChIKeyBBJORXSVDAOVGK-UHFFFAOYSA-N
MW439.56 g/mol
LogP3.68
Rot. Bonds7

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

ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate (PubChem CID 20934069) has the molecular formula C25H33N3O4 and a molecular weight of 439.56 g/mol. Its IUPAC name is ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
PubChem CID20934069
Molecular FormulaC25H33N3O4
Molecular Weight439.56 g/mol
Exact Mass439.25
IUPAC Nameethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NCc3ccc(C)cc3)CC2)c1C
InChIInChI=1S/C25H33N3O4/c1-5-32-25(31)23-17(3)22(18(4)27-23)24(30)28-12-10-19(11-13-28)14-21(29)26-15-20-8-6-16(2)7-9-20/h6-9,19,27H,5,10-15H2,1-4H3,(H,26,29)
InChIKeyBBJORXSVDAOVGK-UHFFFAOYSA-N
XLogP3.68
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.56
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate with MolForge

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Related Compounds

ethyl 5-[4-[2-(1,3-benzodioxol-5-ylmethylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787395
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(propan-2-ylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 46330339
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
N-[(4-ethylphenyl)methyl]-2-[1-(4-methylbenzoyl)piperidin-4-yl]acetamide
CID 46295096
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
methyl 2,4-dimethyl-5-[4-[2-[(2-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787554
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
ethyl 5-[4-[1-[(4-fluorophenyl)methylamino]-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 46330363
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
2-(1-cyclopropylpiperidin-4-yl)-N-[(4-methylphenyl)methyl]acetamide
CID 110754744
2-[1-(3,5-dimethyl-1H-pyrrole-2-carbonyl)piperidin-4-yl]-N-[(4-methylsulfanylphenyl)methyl]acetamide
CID 46330428

Frequently Asked Questions

What is the IUPAC name of ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate (CID 20934069) is ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NCc3ccc(C)cc3)CC2)c1C.
What is the InChIKey of ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
The InChIKey is BBJORXSVDAOVGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33N3O4/c1-5-32-25(31)23-17(3)22(18(4)27-23)24(30)28-12-10-19(11-13-28)14-21(29)26-15-20-8-6-16(2)7-9-20/h6-9,19,27H,5,10-15H2,1-4H3,(H,26,29).
What are the key properties of ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate?
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate has a molecular weight of 439.56 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20934069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).