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

C23H35N3O4 — CID 20934082

IUPACethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C23H35N3O4/c1-4-30-23(29)21-15(2)20(16(3)24-21)22(28)26-12-10-17(11-13-26)14-19(27)25-18-8-6-5-7-9-18/h17-18,24H,4-14H2,1-3H3,(H,25,27)
InChIKeyJAFCOAGNWVJNLF-UHFFFAOYSA-N
MW417.55 g/mol
LogP3.50
Rot. Bonds6

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

ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (PubChem CID 20934082) has the molecular formula C23H35N3O4 and a molecular weight of 417.55 g/mol. Its IUPAC name is ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
PubChem CID20934082
Molecular FormulaC23H35N3O4
Molecular Weight417.55 g/mol
Exact Mass417.26
IUPAC Nameethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
SMILESCCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NC3CCCCC3)CC2)c1C
InChIInChI=1S/C23H35N3O4/c1-4-30-23(29)21-15(2)20(16(3)24-21)22(28)26-12-10-17(11-13-26)14-19(27)25-18-8-6-5-7-9-18/h17-18,24H,4-14H2,1-3H3,(H,25,27)
InChIKeyJAFCOAGNWVJNLF-UHFFFAOYSA-N
XLogP3.50
TPSA91.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.55
LogP ≤ 53.50
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]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

ethyl 5-[4-[2-(cyclopropylamino)-2-oxoethyl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 50787451
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
ethyl 5-[4-[(2S)-1-(cyclohexylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871411
ethyl 3,5-dimethyl-4-[4-[2-[(4-methylphenyl)methylamino]-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934069
ethyl 5-[4-[(2R)-1-(cyclopentylamino)-1-oxopropan-2-yl]piperidine-1-carbonyl]-2,4-dimethyl-1H-pyrrole-3-carboxylate
CID 92871378
ethyl 4-[2-[4-(cyclohexylcarbamoylamino)piperidin-1-yl]acetyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate
CID 56525683
ethyl 2,4-dimethyl-5-[4-(2-oxo-2-pyrrolidin-1-ylethyl)piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787414
ethyl 3,5-dimethyl-4-[4-[2-oxo-2-(4-phenylpiperazin-1-yl)ethyl]piperidine-1-carbonyl]-1H-pyrrole-2-carboxylate
CID 20934071
methyl 2,4-dimethyl-5-[4-[2-oxo-2-(3-piperidin-1-ylpropylamino)ethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787453
ethyl 2,4-dimethyl-5-[4-[2-(2-morpholin-4-ylethylamino)-2-oxoethyl]piperidine-1-carbonyl]-1H-pyrrole-3-carboxylate
CID 50787533
ethyl 4-(cycloheptylcarbamoyl)-3-ethyl-5-methyl-1H-pyrrole-2-carboxylate
CID 20969693

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The IUPAC name of ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate (CID 20934082) is ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate.
What is the SMILES notation for ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The canonical SMILES for ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is CCOC(=O)c1[nH]c(C)c(C(=O)N2CCC(CC(=O)NC3CCCCC3)CC2)c1C.
What is the InChIKey of ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
The InChIKey is JAFCOAGNWVJNLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H35N3O4/c1-4-30-23(29)21-15(2)20(16(3)24-21)22(28)26-12-10-17(11-13-26)14-19(27)25-18-8-6-5-7-9-18/h17-18,24H,4-14H2,1-3H3,(H,25,27).
What are the key properties of ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate?
ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate has a molecular weight of 417.55 g/mol, XLogP of 3.50, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[2-(cyclohexylamino)-2-oxoethyl]piperidine-1-carbonyl]-3,5-dimethyl-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 20934082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).