ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

C23H31N3O3 — CID 42098911

IUPACethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1C
InChIInChI=1S/C23H31N3O3/c1-6-29-23(28)21-16(4)20(17(5)24-21)22(27)26-11-7-8-19(13-26)25-18-10-9-14(2)15(3)12-18/h9-10,12,19,24-25H,6-8,11,13H2,1-5H3/t19-/m1/s1
InChIKeyONBRUYQYRUKOLB-LJQANCHMSA-N
MW397.52 g/mol
LogP4.14
Rot. Bonds5

About ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate

ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 42098911) has the molecular formula C23H31N3O3 and a molecular weight of 397.52 g/mol. Its IUPAC name is ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID42098911
Molecular FormulaC23H31N3O3
Molecular Weight397.52 g/mol
Exact Mass397.24
IUPAC Nameethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1C
InChIInChI=1S/C23H31N3O3/c1-6-29-23(28)21-16(4)20(17(5)24-21)22(27)26-11-7-8-19(13-26)25-18-10-9-14(2)15(3)12-18/h9-10,12,19,24-25H,6-8,11,13H2,1-5H3/t19-/m1/s1
InChIKeyONBRUYQYRUKOLB-LJQANCHMSA-N
XLogP4.14
TPSA74.43 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.52
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-2,2-dimethylpropan-1-one
CID 42458121
[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-(3,5-dimethyl-1,2-oxazol-4-yl)methanone
CID 42199059
[(3S)-3-anilinopiperidin-1-yl]-(3,5-dimethyl-1H-pyrrol-2-yl)methanone
CID 25275368
(3,4-dimethoxyphenyl)-[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 42509571
4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]benzaldehyde
CID 42462897
1-[(3S)-3-(3,4-dimethylanilino)piperidin-1-yl]-4-methylpentane-1,2-dione
CID 42199493
cyclopentyl-[3-(3,4-dimethylanilino)piperidin-1-yl]methanone
CID 24792136
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 20934082
[(3R)-3-(3,4-dimethylanilino)piperidin-1-yl]-(1-methyl-3-propylpyrazol-5-yl)methanone
CID 25289927
2-[1-(5-ethoxycarbonyl-2,4-dimethyl-1H-pyrrole-3-carbonyl)piperidin-4-yl]acetic acid
CID 25220660
ethyl 2,4-dimethyl-5-[(3S)-3-[(2-methylphenyl)methylcarbamoyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043499
ethyl 2,4-dimethyl-5-[(3R)-3-(2-phenylethylcarbamoyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 97043466

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 42098911) is ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC[C@@H](Nc3ccc(C)c(C)c3)C2)c1C.
What is the InChIKey of ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is ONBRUYQYRUKOLB-LJQANCHMSA-N. The full InChI is InChI=1S/C23H31N3O3/c1-6-29-23(28)21-16(4)20(17(5)24-21)22(27)26-11-7-8-19(13-26)25-18-10-9-14(2)15(3)12-18/h9-10,12,19,24-25H,6-8,11,13H2,1-5H3/t19-/m1/s1.
What are the key properties of ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 397.52 g/mol, XLogP of 4.14, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(3R)-3-(3,4-dimethylanilino)piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 42098911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).