1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea

C16H34N6O2 — CID 3043227

IUPAC1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea
SMILESCCNC(=O)NCCCN1CCN(CCCNC(=O)NCC)CC1
InChIInChI=1S/C16H34N6O2/c1-3-17-15(23)19-7-5-9-21-11-13-22(14-12-21)10-6-8-20-16(24)18-4-2/h3-14H2,1-2H3,(H2,17,19,23)(H2,18,20,24)
InChIKeyZBPHPIWIVYTCIQ-UHFFFAOYSA-N
MW342.49 g/mol
LogP0.02
Rot. Bonds10

About 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea

1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea (PubChem CID 3043227) has the molecular formula C16H34N6O2 and a molecular weight of 342.49 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea
PubChem CID3043227
Molecular FormulaC16H34N6O2
Molecular Weight342.49 g/mol
Exact Mass342.27
IUPAC Name1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea
SMILESCCNC(=O)NCCCN1CCN(CCCNC(=O)NCC)CC1
InChIInChI=1S/C16H34N6O2/c1-3-17-15(23)19-7-5-9-21-11-13-22(14-12-21)10-6-8-20-16(24)18-4-2/h3-14H2,1-2H3,(H2,17,19,23)(H2,18,20,24)
InChIKeyZBPHPIWIVYTCIQ-UHFFFAOYSA-N
XLogP0.02
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.49
LogP ≤ 50.02
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea (CID 3043227) is 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea is CCNC(=O)NCCCN1CCN(CCCNC(=O)NCC)CC1.
What is the InChIKey of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea?
The InChIKey is ZBPHPIWIVYTCIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H34N6O2/c1-3-17-15(23)19-7-5-9-21-11-13-22(14-12-21)10-6-8-20-16(24)18-4-2/h3-14H2,1-2H3,(H2,17,19,23)(H2,18,20,24).
What are the key properties of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea?
1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea has a molecular weight of 342.49 g/mol, XLogP of 0.02, 10 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propyl]piperazin-1-yl]propyl]urea is sourced from PubChem (CID 3043227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).