1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea

C16H36N6O2 — CID 46867800

IUPAC1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea
SMILESCCNC(=O)NCCCNCCCCNCCCNC(=O)NCC
InChIInChI=1S/C16H36N6O2/c1-3-19-15(23)21-13-7-11-17-9-5-6-10-18-12-8-14-22-16(24)20-4-2/h17-18H,3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyNPESGBBTUJUIBW-UHFFFAOYSA-N
MW344.50 g/mol
LogP0.36
Rot. Bonds15

About 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea

1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea (PubChem CID 46867800) has the molecular formula C16H36N6O2 and a molecular weight of 344.50 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea
PubChem CID46867800
Molecular FormulaC16H36N6O2
Molecular Weight344.50 g/mol
Exact Mass344.29
IUPAC Name1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea
SMILESCCNC(=O)NCCCNCCCCNCCCNC(=O)NCC
InChIInChI=1S/C16H36N6O2/c1-3-19-15(23)21-13-7-11-17-9-5-6-10-18-12-8-14-22-16(24)20-4-2/h17-18H,3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24)
InChIKeyNPESGBBTUJUIBW-UHFFFAOYSA-N
XLogP0.36
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500344.50
LogP ≤ 50.36
H-Bond Donors ≤ 56
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)propylamino]butylamino]propyl]urea?
The IUPAC name of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea (CID 46867800) is 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea is CCNC(=O)NCCCNCCCCNCCCNC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea?
The InChIKey is NPESGBBTUJUIBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N6O2/c1-3-19-15(23)21-13-7-11-17-9-5-6-10-18-12-8-14-22-16(24)20-4-2/h17-18H,3-14H2,1-2H3,(H2,19,21,23)(H2,20,22,24).
What are the key properties of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea?
1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea has a molecular weight of 344.50 g/mol, XLogP of 0.36, 15 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea is sourced from PubChem (CID 46867800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).