1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea

C47H82N6O2 — CID 139954807

IUPAC1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCCCC)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(CCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C47H82N6O2/c1-5-9-13-17-19-23-35-52(33-21-15-11-7-3)37-31-48-46(54)50-44-29-25-27-42(40-44)39-43-28-26-30-45(41-43)51-47(55)49-32-38-53(34-22-16-12-8-4)36-24-20-18-14-10-6-2/h25-30,40-41H,5-24,31-39H2,1-4H3,(H2,48,50,54)(H2,49,51,55)
InChIKeyPSMLZEXVZWEPGW-UHFFFAOYSA-N
MW763.21 g/mol
LogP12.01
Rot. Bonds34

About 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139954807) has the molecular formula C47H82N6O2 and a molecular weight of 763.21 g/mol. Its IUPAC name is 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139954807
Molecular FormulaC47H82N6O2
Molecular Weight763.21 g/mol
Exact Mass762.65
IUPAC Name1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCCCC)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(CCCCCC)CCCCCCCC)c2)c1
InChIInChI=1S/C47H82N6O2/c1-5-9-13-17-19-23-35-52(33-21-15-11-7-3)37-31-48-46(54)50-44-29-25-27-42(40-44)39-43-28-26-30-45(41-43)51-47(55)49-32-38-53(34-22-16-12-8-4)36-24-20-18-14-10-6-2/h25-30,40-41H,5-24,31-39H2,1-4H3,(H2,48,50,54)(H2,49,51,55)
InChIKeyPSMLZEXVZWEPGW-UHFFFAOYSA-N
XLogP12.01
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds34
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500763.21
LogP ≤ 512.01
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea with MolForge

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Related Compounds

1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
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-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139954807) is 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCCCN(CCCCCC)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(CCCCCC)CCCCCCCC)c2)c1.
What is the InChIKey of 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is PSMLZEXVZWEPGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H82N6O2/c1-5-9-13-17-19-23-35-52(33-21-15-11-7-3)37-31-48-46(54)50-44-29-25-27-42(40-44)39-43-28-26-30-45(41-43)51-47(55)49-32-38-53(34-22-16-12-8-4)36-24-20-18-14-10-6-2/h25-30,40-41H,5-24,31-39H2,1-4H3,(H2,48,50,54)(H2,49,51,55).
What are the key properties of 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 763.21 g/mol, XLogP of 12.01, 34 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139954807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).