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

C16H38Cl2N6O2 — CID 46867799

IUPAC1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride
SMILESCCNC(=O)NCCCNCCCCNCCCNC(=O)NCC.Cl.Cl
InChIInChI=1S/C16H36N6O2.2ClH/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);2*1H
InChIKeyLNAZFDVHJWFUKL-UHFFFAOYSA-N
MW417.43 g/mol
LogP1.21
Rot. Bonds15

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

1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride (PubChem CID 46867799) has the molecular formula C16H38Cl2N6O2 and a molecular weight of 417.43 g/mol. Its IUPAC name is 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride
PubChem CID46867799
Molecular FormulaC16H38Cl2N6O2
Molecular Weight417.43 g/mol
Exact Mass416.24
IUPAC Name1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride
SMILESCCNC(=O)NCCCNCCCCNCCCNC(=O)NCC.Cl.Cl
InChIInChI=1S/C16H36N6O2.2ClH/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);2*1H
InChIKeyLNAZFDVHJWFUKL-UHFFFAOYSA-N
XLogP1.21
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500417.43
LogP ≤ 51.21
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;dihydrochloride?
The IUPAC name of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride (CID 46867799) is 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride.
What is the SMILES notation for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride?
The canonical SMILES for 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride is CCNC(=O)NCCCNCCCCNCCCNC(=O)NCC.Cl.Cl.
What is the InChIKey of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride?
The InChIKey is LNAZFDVHJWFUKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H36N6O2.2ClH/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);2*1H.
What are the key properties of 1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride?
1-ethyl-3-[3-[4-[3-(ethylcarbamoylamino)propylamino]butylamino]propyl]urea;dihydrochloride has a molecular weight of 417.43 g/mol, XLogP of 1.21, 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;dihydrochloride is sourced from PubChem (CID 46867799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).