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

C20H46N6O2 — CID 162179209

IUPAC1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane
SMILESC.CCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCC
InChIInChI=1S/C19H42N6O2.CH4/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);1H4
InChIKeyZOUHAQVAHAZOTM-UHFFFAOYSA-N
MW402.63 g/mol
LogP2.17
Rot. Bonds18

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

1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane (PubChem CID 162179209) has the molecular formula C20H46N6O2 and a molecular weight of 402.63 g/mol. Its IUPAC name is 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane.

Molecular Properties

Compound Name1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane
PubChem CID162179209
Molecular FormulaC20H46N6O2
Molecular Weight402.63 g/mol
Exact Mass402.37
IUPAC Name1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane
SMILESC.CCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCC
InChIInChI=1S/C19H42N6O2.CH4/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);1H4
InChIKeyZOUHAQVAHAZOTM-UHFFFAOYSA-N
XLogP2.17
TPSA106.32 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500402.63
LogP ≤ 52.17
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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Related Compounds

1-ethyl-3-[5-(ethylcarbamoylamino)pentyl]urea
CID 131888361
1-[3-(butylamino)propyl]-3-ethylurea
CID 22381484
1-[3-[3-(butylamino)propoxy]propyl]-3-ethylurea
CID 22381487
1-ethyl-3-[2-(propylamino)ethyl]urea
CID 62664925
1-butyl-3-octylurea
CID 17269600
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-propyl-3-tridecylurea
CID 10934987
1,3-diethylurea;ethane
CID 142885504
2-[16-(ethylcarbamoylamino)hexadecanoylamino]acetic acid
CID 90973435
N-ethyl-3-(6-hydroxyhexylamino)propanamide
CID 107703596
1-ethyl-3-(3-methylsulfonylpropyl)urea
CID 47481210
1-[3-(dimethylamino)propyl]-3-ethylurea;hydrate
CID 175591595

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane?
The IUPAC name of 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane (CID 162179209) is 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane.
What is the SMILES notation for 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane?
The canonical SMILES for 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane is C.CCNC(=O)NCCCNCCCCCCCNCCCNC(=O)NCC.
What is the InChIKey of 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane?
The InChIKey is ZOUHAQVAHAZOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H42N6O2.CH4/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);1H4.
What are the key properties of 1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane?
1-ethyl-3-[3-[7-[3-(ethylcarbamoylamino)propylamino]heptylamino]propyl]urea;methane has a molecular weight of 402.63 g/mol, XLogP of 2.17, 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;methane is sourced from PubChem (CID 162179209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).