1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea

C51H90N6O2 — CID 139955455

IUPAC1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCCCCCC)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(CCCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C51H90N6O2/c1-5-9-13-17-21-25-37-56(38-26-22-18-14-10-6-2)41-35-52-50(58)54-48-33-29-31-46(44-48)43-47-32-30-34-49(45-47)55-51(59)53-36-42-57(39-27-23-19-15-11-7-3)40-28-24-20-16-12-8-4/h29-34,44-45H,5-28,35-43H2,1-4H3,(H2,52,54,58)(H2,53,55,59)
InChIKeySIIIWKRKDQPYID-UHFFFAOYSA-N
MW819.32 g/mol
LogP13.57
Rot. Bonds38

About 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139955455) has the molecular formula C51H90N6O2 and a molecular weight of 819.32 g/mol. Its IUPAC name is 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139955455
Molecular FormulaC51H90N6O2
Molecular Weight819.32 g/mol
Exact Mass818.71
IUPAC Name1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCCCCCC)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(CCCCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C51H90N6O2/c1-5-9-13-17-21-25-37-56(38-26-22-18-14-10-6-2)41-35-52-50(58)54-48-33-29-31-46(44-48)43-47-32-30-34-49(45-47)55-51(59)53-36-42-57(39-27-23-19-15-11-7-3)40-28-24-20-16-12-8-4/h29-34,44-45H,5-28,35-43H2,1-4H3,(H2,52,54,58)(H2,53,55,59)
InChIKeySIIIWKRKDQPYID-UHFFFAOYSA-N
XLogP13.57
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds38
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500819.32
LogP ≤ 513.57
H-Bond Donors ≤ 54
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-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
1-phenyl-3-[2-[4-phenylbutyl(propyl)amino]ethyl]urea;hydrobromide
CID 70412963
3-[methyl(undecyl)amino]-N-[3-[[3-[3-[methyl(undecyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139955149
4-[methyl(nonyl)amino]-N-[3-[[3-[4-[methyl(nonyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139954348
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855
1-[2-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194

Frequently Asked Questions

What is the IUPAC name of 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139955455) is 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCCCN(CCCCCCCC)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(CCCCCCCC)CCCCCCCC)c2)c1.
What is the InChIKey of 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is SIIIWKRKDQPYID-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H90N6O2/c1-5-9-13-17-21-25-37-56(38-26-22-18-14-10-6-2)41-35-52-50(58)54-48-33-29-31-46(44-48)43-47-32-30-34-49(45-47)55-51(59)53-36-42-57(39-27-23-19-15-11-7-3)40-28-24-20-16-12-8-4/h29-34,44-45H,5-28,35-43H2,1-4H3,(H2,52,54,58)(H2,53,55,59).
What are the key properties of 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 819.32 g/mol, XLogP of 13.57, 38 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139955455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).