1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea

C31H64N4O7 — CID 101460044

IUPAC1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea
SMILESCCCCCCCCCCCCNC(=O)NCCCCCCCNC(=O)NCCOCCOCCOCCOCCO
InChIInChI=1S/C31H64N4O7/c1-2-3-4-5-6-7-8-9-11-14-17-32-30(37)33-18-15-12-10-13-16-19-34-31(38)35-20-22-39-24-26-41-28-29-42-27-25-40-23-21-36/h36H,2-29H2,1H3,(H2,32,33,37)(H2,34,35,38)
InChIKeyIIMCKYMFLULCCF-UHFFFAOYSA-N
MW604.87 g/mol
LogP4.51
Rot. Bonds33

About 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea

1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea (PubChem CID 101460044) has the molecular formula C31H64N4O7 and a molecular weight of 604.87 g/mol. Its IUPAC name is 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea.

Molecular Properties

Compound Name1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea
PubChem CID101460044
Molecular FormulaC31H64N4O7
Molecular Weight604.87 g/mol
Exact Mass604.48
IUPAC Name1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea
SMILESCCCCCCCCCCCCNC(=O)NCCCCCCCNC(=O)NCCOCCOCCOCCOCCO
InChIInChI=1S/C31H64N4O7/c1-2-3-4-5-6-7-8-9-11-14-17-32-30(37)33-18-15-12-10-13-16-19-34-31(38)35-20-22-39-24-26-41-28-29-42-27-25-40-23-21-36/h36H,2-29H2,1H3,(H2,32,33,37)(H2,34,35,38)
InChIKeyIIMCKYMFLULCCF-UHFFFAOYSA-N
XLogP4.51
TPSA139.41 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds33
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500604.87
LogP ≤ 54.51
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]hexadecanamide
CID 102228656
2-(2-hydroxyethoxy)ethyl N-octadecylcarbamate
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1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-[2-(hexadecylamino)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethanol
CID 101188232
2-[2-(pentylcarbamoylamino)ethoxy]acetic acid
CID 79463025
N-[2-[2-(2-hydroxyethoxy)ethoxy]ethyl]pentanamide
CID 54534992
N-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethyl]pentanamide
CID 175944386
1-butyl-3-octylurea
CID 17269600
2-[2-(dodecylamino)ethoxy]ethanol
CID 4546884
1-butyl-3-(2-ethoxyethyl)urea
CID 115583017
2-[2-(heptylamino)ethoxy]ethanol
CID 4712323
(Z)-N-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethyl]octadec-9-enamide
CID 102485842

Frequently Asked Questions

What is the IUPAC name of 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea?
The IUPAC name of 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea (CID 101460044) is 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea.
What is the SMILES notation for 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea?
The canonical SMILES for 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea is CCCCCCCCCCCCNC(=O)NCCCCCCCNC(=O)NCCOCCOCCOCCOCCO.
What is the InChIKey of 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea?
The InChIKey is IIMCKYMFLULCCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H64N4O7/c1-2-3-4-5-6-7-8-9-11-14-17-32-30(37)33-18-15-12-10-13-16-19-34-31(38)35-20-22-39-24-26-41-28-29-42-27-25-40-23-21-36/h36H,2-29H2,1H3,(H2,32,33,37)(H2,34,35,38).
What are the key properties of 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea?
1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea has a molecular weight of 604.87 g/mol, XLogP of 4.51, 33 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-dodecyl-3-[7-[2-[2-[2-[2-(2-hydroxyethoxy)ethoxy]ethoxy]ethoxy]ethylcarbamoylamino]heptyl]urea is sourced from PubChem (CID 101460044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).