1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea

C18H40N6O2 — CID 54757725

IUPAC1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea
SMILESCCNC(=O)NCCCNCCCCCCNCCCNC(=O)NCC
InChIInChI=1S/C18H40N6O2/c1-3-21-17(25)23-15-9-13-19-11-7-5-6-8-12-20-14-10-16-24-18(26)22-4-2/h19-20H,3-16H2,1-2H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyFQMDVNQPZSRGMW-UHFFFAOYSA-N
MW372.56 g/mol
LogP1.14
Rot. Bonds17

About 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea

1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea (PubChem CID 54757725) has the molecular formula C18H40N6O2 and a molecular weight of 372.56 g/mol. Its IUPAC name is 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea.

Molecular Properties

Compound Name1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea
PubChem CID54757725
Molecular FormulaC18H40N6O2
Molecular Weight372.56 g/mol
Exact Mass372.32
IUPAC Name1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea
SMILESCCNC(=O)NCCCNCCCCCCNCCCNC(=O)NCC
InChIInChI=1S/C18H40N6O2/c1-3-21-17(25)23-15-9-13-19-11-7-5-6-8-12-20-14-10-16-24-18(26)22-4-2/h19-20H,3-16H2,1-2H3,(H2,21,23,25)(H2,22,24,26)
InChIKeyFQMDVNQPZSRGMW-UHFFFAOYSA-N
XLogP1.14
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500372.56
LogP ≤ 51.14
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-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea?
The IUPAC name of 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea (CID 54757725) is 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea.
What is the SMILES notation for 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea?
The canonical SMILES for 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea is CCNC(=O)NCCCNCCCCCCNCCCNC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea?
The InChIKey is FQMDVNQPZSRGMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H40N6O2/c1-3-21-17(25)23-15-9-13-19-11-7-5-6-8-12-20-14-10-16-24-18(26)22-4-2/h19-20H,3-16H2,1-2H3,(H2,21,23,25)(H2,22,24,26).
What are the key properties of 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea?
1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea has a molecular weight of 372.56 g/mol, XLogP of 1.14, 17 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[6-[3-(ethylcarbamoylamino)propylamino]hexylamino]propyl]urea is sourced from PubChem (CID 54757725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).