ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate

C26H39N3O4 — CID 46041682

IUPACethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCCCNC(=O)N1CC(C(=O)N2CCCC(C(=O)OCC)C2)CCC1c1cccc(C)c1
InChIInChI=1S/C26H39N3O4/c1-4-6-14-27-26(32)29-18-21(12-13-23(29)20-10-7-9-19(3)16-20)24(30)28-15-8-11-22(17-28)25(31)33-5-2/h7,9-10,16,21-23H,4-6,8,11-15,17-18H2,1-3H3,(H,27,32)
InChIKeyBGUSLDGJCZWNKX-UHFFFAOYSA-N
MW457.62 g/mol
LogP4.06
Rot. Bonds7

About ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate

ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate (PubChem CID 46041682) has the molecular formula C26H39N3O4 and a molecular weight of 457.62 g/mol. Its IUPAC name is ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
PubChem CID46041682
Molecular FormulaC26H39N3O4
Molecular Weight457.62 g/mol
Exact Mass457.29
IUPAC Nameethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
SMILESCCCCNC(=O)N1CC(C(=O)N2CCCC(C(=O)OCC)C2)CCC1c1cccc(C)c1
InChIInChI=1S/C26H39N3O4/c1-4-6-14-27-26(32)29-18-21(12-13-23(29)20-10-7-9-19(3)16-20)24(30)28-15-8-11-22(17-28)25(31)33-5-2/h7,9-10,16,21-23H,4-6,8,11-15,17-18H2,1-3H3,(H,27,32)
InChIKeyBGUSLDGJCZWNKX-UHFFFAOYSA-N
XLogP4.06
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.62
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(3S,6R)-3-N-benzyl-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 93328595
ethyl 4-[[[(2R)-2-(3-methylphenyl)pyrrolidine-1-carbonyl]amino]methyl]cyclohexane-1-carboxylate
CID 94080915
ethyl (3R)-1-[(3R,5R)-1-acetyl-5-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate
CID 92995295
ethyl 3-[[(2R)-2-(3-methylphenyl)azepane-1-carbonyl]amino]propanoate
CID 93076906
(2R,5R)-5-(4-acetylpiperazine-1-carbonyl)-N-butyl-2-(4-fluoro-3-methylphenyl)piperidine-1-carboxamide
CID 92997081
(2R,5S)-2-(3-methylphenyl)-5-(morpholine-4-carbonyl)-N-propan-2-ylpiperidine-1-carboxamide
CID 93328379
3-N-(1,3-benzodioxol-5-ylmethyl)-1-N-butyl-6-(3-methylphenyl)piperidine-1,3-dicarboxamide
CID 42849662
N-[2-[4-(cyclohexanecarbonyl)piperazin-1-yl]ethyl]-2-(3-methylphenyl)pyrrolidine-1-carboxamide
CID 138042797
ethyl (3R)-1-[2-(3-methylphenyl)acetyl]piperidine-3-carboxylate
CID 81338801
4-[[2-(3-methylphenyl)azepane-1-carbonyl]amino]butanoic acid
CID 122023212
ethyl (3R)-1-[(3R,6R)-1-[(3-chlorophenyl)methyl]-6-phenylpiperidine-3-carbonyl]piperidine-3-carboxylate
CID 93000733
ethyl (3S)-1-[3-[(3-methylbenzoyl)amino]propanoyl]piperidine-3-carboxylate
CID 30283843

Frequently Asked Questions

What is the IUPAC name of ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The IUPAC name of ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate (CID 46041682) is ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate.
What is the SMILES notation for ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The canonical SMILES for ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate is CCCCNC(=O)N1CC(C(=O)N2CCCC(C(=O)OCC)C2)CCC1c1cccc(C)c1.
What is the InChIKey of ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
The InChIKey is BGUSLDGJCZWNKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H39N3O4/c1-4-6-14-27-26(32)29-18-21(12-13-23(29)20-10-7-9-19(3)16-20)24(30)28-15-8-11-22(17-28)25(31)33-5-2/h7,9-10,16,21-23H,4-6,8,11-15,17-18H2,1-3H3,(H,27,32).
What are the key properties of ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate?
ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate has a molecular weight of 457.62 g/mol, XLogP of 4.06, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[1-(butylcarbamoyl)-6-(3-methylphenyl)piperidine-3-carbonyl]piperidine-3-carboxylate is sourced from PubChem (CID 46041682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).