1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride

C19H44Cl2N6O2 — CID 46867940

IUPAC1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride
SMILESCCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCC.Cl.Cl
InChIInChI=1S/C19H42N6O2.2ClH/c1-3-22-18(26)24-16-10-14-20-12-8-6-5-7-9-13-21-15-11-17-25-19(27)23-4-2;;/h20-21H,3-17H2,1-2H3,(H2,22,24,26)(H2,23,25,27);2*1H
InChIKeyVAXMADVMFGOLMM-UHFFFAOYSA-N
MW459.51 g/mol
LogP2.38
Rot. Bonds18

About 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride

1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride (PubChem CID 46867940) has the molecular formula C19H44Cl2N6O2 and a molecular weight of 459.51 g/mol. Its IUPAC name is 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride.

Molecular Properties

Compound Name1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride
PubChem CID46867940
Molecular FormulaC19H44Cl2N6O2
Molecular Weight459.51 g/mol
Exact Mass458.29
IUPAC Name1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride
SMILESCCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCC.Cl.Cl
InChIInChI=1S/C19H42N6O2.2ClH/c1-3-22-18(26)24-16-10-14-20-12-8-6-5-7-9-13-21-15-11-17-25-19(27)23-4-2;;/h20-21H,3-17H2,1-2H3,(H2,22,24,26)(H2,23,25,27);2*1H
InChIKeyVAXMADVMFGOLMM-UHFFFAOYSA-N
XLogP2.38
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500459.51
LogP ≤ 52.38
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-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride?
The IUPAC name of 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride (CID 46867940) is 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride.
What is the SMILES notation for 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride?
The canonical SMILES for 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride is CCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCC.Cl.Cl.
What is the InChIKey of 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride?
The InChIKey is VAXMADVMFGOLMM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N6O2.2ClH/c1-3-22-18(26)24-16-10-14-20-12-8-6-5-7-9-13-21-15-11-17-25-19(27)23-4-2;;/h20-21H,3-17H2,1-2H3,(H2,22,24,26)(H2,23,25,27);2*1H.
What are the key properties of 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride?
1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride has a molecular weight of 459.51 g/mol, XLogP of 2.38, 18 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;dihydrochloride is sourced from PubChem (CID 46867940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).