1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea

C33H69N7O3 — CID 10555741

IUPAC1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
SMILESCCCCCCCCNC(=O)NCCN(CCNC(=O)NCCCCCCCC)CCNC(=O)NCCCCCCCC
InChIInChI=1S/C33H69N7O3/c1-4-7-10-13-16-19-22-34-31(41)37-25-28-40(29-26-38-32(42)35-23-20-17-14-11-8-5-2)30-27-39-33(43)36-24-21-18-15-12-9-6-3/h4-30H2,1-3H3,(H2,34,37,41)(H2,35,38,42)(H2,36,39,43)
InChIKeyWSPKCOPZRBDNCC-UHFFFAOYSA-N
MW611.96 g/mol
LogP6.27
Rot. Bonds30

About 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea

1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea (PubChem CID 10555741) has the molecular formula C33H69N7O3 and a molecular weight of 611.96 g/mol. Its IUPAC name is 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea.

Molecular Properties

Compound Name1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
PubChem CID10555741
Molecular FormulaC33H69N7O3
Molecular Weight611.96 g/mol
Exact Mass611.55
IUPAC Name1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea
SMILESCCCCCCCCNC(=O)NCCN(CCNC(=O)NCCCCCCCC)CCNC(=O)NCCCCCCCC
InChIInChI=1S/C33H69N7O3/c1-4-7-10-13-16-19-22-34-31(41)37-25-28-40(29-26-38-32(42)35-23-20-17-14-11-8-5-2)30-27-39-33(43)36-24-21-18-15-12-9-6-3/h4-30H2,1-3H3,(H2,34,37,41)(H2,35,38,42)(H2,36,39,43)
InChIKeyWSPKCOPZRBDNCC-UHFFFAOYSA-N
XLogP6.27
TPSA126.63 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500611.96
LogP ≤ 56.27
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-[2-(dibutylamino)ethyl]-3-tetradecylurea
CID 139652310
1-butyl-3-octylurea
CID 17269600
1-propyl-3-tridecylurea
CID 10934987
1-dodecyl-3-[3-[3-(dodecylcarbamoylamino)propyl-methylamino]propyl]urea
CID 101389014
1-butyl-3-[4-(butylcarbamoylamino)butyl]urea
CID 161375219
1-[3-(dimethylamino)propyl]-3-pentylurea
CID 108988347
1-[2-[di(propan-2-yl)amino]ethyl]-3-pentylurea
CID 4984668
1-hexadecyl-3-(4-hydroxybutyl)urea
CID 170630543
1-(2-aminoethyl)-3-pentylurea
CID 87091814
1-(3-aminopropyl)-3-octadecylurea
CID 54170703
1-(4-aminobutyl)-3-[4-(hexadecylcarbamoylamino)butyl]urea
CID 101384576
3-[2-[bis[3-oxo-3-(tridecylamino)propyl]amino]ethyl-[3-oxo-3-(tridecylamino)propyl]amino]-N-dodecylpropanamide
CID 58105724

Frequently Asked Questions

What is the IUPAC name of 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea?
The IUPAC name of 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea (CID 10555741) is 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea.
What is the SMILES notation for 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea?
The canonical SMILES for 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea is CCCCCCCCNC(=O)NCCN(CCNC(=O)NCCCCCCCC)CCNC(=O)NCCCCCCCC.
What is the InChIKey of 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea?
The InChIKey is WSPKCOPZRBDNCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H69N7O3/c1-4-7-10-13-16-19-22-34-31(41)37-25-28-40(29-26-38-32(42)35-23-20-17-14-11-8-5-2)30-27-39-33(43)36-24-21-18-15-12-9-6-3/h4-30H2,1-3H3,(H2,34,37,41)(H2,35,38,42)(H2,36,39,43).
What are the key properties of 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea?
1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea has a molecular weight of 611.96 g/mol, XLogP of 6.27, 30 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[bis[2-(octylcarbamoylamino)ethyl]amino]ethyl]-3-octylurea is sourced from PubChem (CID 10555741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).