[2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

C21H29N3O5 — CID 8949977

IUPAC[2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1
InChIInChI=1S/C21H29N3O5/c1-3-4-12-22-20(28)23-18(26)15-29-19(27)21(17-8-6-5-7-9-17)10-13-24(14-11-21)16(2)25/h5-9H,3-4,10-15H2,1-2H3,(H2,22,23,26,28)
InChIKeyKUOLQRLZAHKFJD-UHFFFAOYSA-N
MW403.48 g/mol
LogP1.74
Rot. Bonds7

About [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate

[2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (PubChem CID 8949977) has the molecular formula C21H29N3O5 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.

Molecular Properties

Compound Name[2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
PubChem CID8949977
Molecular FormulaC21H29N3O5
Molecular Weight403.48 g/mol
Exact Mass403.21
IUPAC Name[2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate
SMILESCCCCNC(=O)NC(=O)COC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1
InChIInChI=1S/C21H29N3O5/c1-3-4-12-22-20(28)23-18(26)15-29-19(27)21(17-8-6-5-7-9-17)10-13-24(14-11-21)16(2)25/h5-9H,3-4,10-15H2,1-2H3,(H2,22,23,26,28)
InChIKeyKUOLQRLZAHKFJD-UHFFFAOYSA-N
XLogP1.74
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The IUPAC name of [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate (CID 8949977) is [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate.
What is the SMILES notation for [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The canonical SMILES for [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is CCCCNC(=O)NC(=O)COC(=O)C1(c2ccccc2)CCN(C(C)=O)CC1.
What is the InChIKey of [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
The InChIKey is KUOLQRLZAHKFJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H29N3O5/c1-3-4-12-22-20(28)23-18(26)15-29-19(27)21(17-8-6-5-7-9-17)10-13-24(14-11-21)16(2)25/h5-9H,3-4,10-15H2,1-2H3,(H2,22,23,26,28).
What are the key properties of [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate?
[2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate has a molecular weight of 403.48 g/mol, XLogP of 1.74, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(butylcarbamoylamino)-2-oxoethyl] 1-acetyl-4-phenylpiperidine-4-carboxylate is sourced from PubChem (CID 8949977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).