1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea

C51H90N6O2 — CID 139954770

IUPAC1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCCCCC)CCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCN(CCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C51H90N6O2/c1-5-9-13-17-21-25-41-56(39-23-19-15-11-7-3)43-27-37-52-50(58)54-48-33-29-46(30-34-48)45-47-31-35-49(36-32-47)55-51(59)53-38-28-44-57(40-24-20-16-12-8-4)42-26-22-18-14-10-6-2/h29-36H,5-28,37-45H2,1-4H3,(H2,52,54,58)(H2,53,55,59)
InChIKeyMJBZBABLADUWQA-UHFFFAOYSA-N
MW819.32 g/mol
LogP13.57
Rot. Bonds38

About 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139954770) has the molecular formula C51H90N6O2 and a molecular weight of 819.32 g/mol. Its IUPAC name is 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139954770
Molecular FormulaC51H90N6O2
Molecular Weight819.32 g/mol
Exact Mass818.71
IUPAC Name1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCN(CCCCCCC)CCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCN(CCCCCCC)CCCCCCCC)cc2)cc1
InChIInChI=1S/C51H90N6O2/c1-5-9-13-17-21-25-41-56(39-23-19-15-11-7-3)43-27-37-52-50(58)54-48-33-29-46(30-34-48)45-47-31-35-49(36-32-47)55-51(59)53-38-28-44-57(40-24-20-16-12-8-4)42-26-22-18-14-10-6-2/h29-36H,5-28,37-45H2,1-4H3,(H2,52,54,58)(H2,53,55,59)
InChIKeyMJBZBABLADUWQA-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'}

Analyze 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea with MolForge

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Related Compounds

1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955043
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
1-[2-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
4-[octyl(pentyl)amino]-N-[4-[[4-[4-[octyl(pentyl)amino]butanoylamino]phenyl]methyl]phenyl]butanamide
CID 139955611
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455

Frequently Asked Questions

What is the IUPAC name of 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139954770) is 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCCCN(CCCCCCC)CCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCN(CCCCCCC)CCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is MJBZBABLADUWQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H90N6O2/c1-5-9-13-17-21-25-41-56(39-23-19-15-11-7-3)43-27-37-52-50(58)54-48-33-29-46(30-34-48)45-47-31-35-49(36-32-47)55-51(59)53-38-28-44-57(40-24-20-16-12-8-4)42-26-22-18-14-10-6-2/h29-36H,5-28,37-45H2,1-4H3,(H2,52,54,58)(H2,53,55,59).
What are the key properties of 1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]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-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139954770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).