ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate

C26H41N3O4 — CID 42698498

IUPACethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate
SMILESCCCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C26H41N3O4/c1-7-10-22(24(30)29-15-13-19(14-16-29)25(31)33-8-2)27-26(32)28-23-20(17(3)4)11-9-12-21(23)18(5)6/h9,11-12,17-19,22H,7-8,10,13-16H2,1-6H3,(H2,27,28,32)
InChIKeyZTZIBIWCCZJJEH-UHFFFAOYSA-N
MW459.63 g/mol
LogP5.03
Rot. Bonds9

About ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate

ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate (PubChem CID 42698498) has the molecular formula C26H41N3O4 and a molecular weight of 459.63 g/mol. Its IUPAC name is ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate
PubChem CID42698498
Molecular FormulaC26H41N3O4
Molecular Weight459.63 g/mol
Exact Mass459.31
IUPAC Nameethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate
SMILESCCCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)N1CCC(C(=O)OCC)CC1
InChIInChI=1S/C26H41N3O4/c1-7-10-22(24(30)29-15-13-19(14-16-29)25(31)33-8-2)27-26(32)28-23-20(17(3)4)11-9-12-21(23)18(5)6/h9,11-12,17-19,22H,7-8,10,13-16H2,1-6H3,(H2,27,28,32)
InChIKeyZTZIBIWCCZJJEH-UHFFFAOYSA-N
XLogP5.03
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.63
LogP ≤ 55.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate with MolForge

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Related Compounds

ethyl 1-[2-(cyclopropanecarbonylamino)pentanoyl]piperidine-4-carboxylate
CID 42698668
ethyl 2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]hexanoate
CID 3779877
1-[2,6-di(propan-2-yl)phenyl]-3-(1-oxo-3-phenyl-1-pyrrolidin-1-ylpropan-2-yl)urea
CID 42703100
N-[2,6-di(propan-2-yl)phenyl]-1-propanoylpiperidine-4-carboxamide
CID 113008342
1-[(1S)-2-(4-benzylpiperidin-1-yl)-2-oxo-1-phenylethyl]-3-[2,6-di(propan-2-yl)phenyl]urea
CID 11364250
ethyl 1-[3-methyl-2-[(2-methylbenzoyl)amino]butanoyl]piperidine-4-carboxylate
CID 78780374
ethyl 1-[2-[2-[(2S)-butan-2-yl]anilino]-2-oxoethyl]piperidine-4-carboxylate
CID 8931532
ethyl 1-[2-(2,6-dimethylanilino)-2-oxoacetyl]piperidine-4-carboxylate
CID 44902571
ethyl 1-[2-(3-methylphenoxy)propanoyl]piperidine-4-carboxylate
CID 78784294
ethyl 1-[(3-acetamidophenyl)carbamoyl]piperidine-4-carboxylate
CID 108884066
ethyl 1-(2-bromopropanoyl)piperidine-4-carboxylate
CID 103693267
ethyl 1-[(2R)-2-chloropropanoyl]piperidine-4-carboxylate
CID 7063284

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate?
The IUPAC name of ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate (CID 42698498) is ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate.
What is the SMILES notation for ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate?
The canonical SMILES for ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate is CCCC(NC(=O)Nc1c(C(C)C)cccc1C(C)C)C(=O)N1CCC(C(=O)OCC)CC1.
What is the InChIKey of ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate?
The InChIKey is ZTZIBIWCCZJJEH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H41N3O4/c1-7-10-22(24(30)29-15-13-19(14-16-29)25(31)33-8-2)27-26(32)28-23-20(17(3)4)11-9-12-21(23)18(5)6/h9,11-12,17-19,22H,7-8,10,13-16H2,1-6H3,(H2,27,28,32).
What are the key properties of ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate?
ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate has a molecular weight of 459.63 g/mol, XLogP of 5.03, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[2-[[2,6-di(propan-2-yl)phenyl]carbamoylamino]pentanoyl]piperidine-4-carboxylate is sourced from PubChem (CID 42698498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).