1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea

C39H66N6O2 — CID 139956217

IUPAC1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCN(CCCCC)CNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCN(CCCCC)CCCCCC)c2)c1
InChIInChI=1S/C39H66N6O2/c1-5-9-13-17-27-44(25-15-11-7-3)32-40-38(46)42-36-23-19-21-34(30-36)29-35-22-20-24-37(31-35)43-39(47)41-33-45(26-16-12-8-4)28-18-14-10-6-2/h19-24,30-31H,5-18,25-29,32-33H2,1-4H3,(H2,40,42,46)(H2,41,43,47)
InChIKeyOTACPOWYEIEUQD-UHFFFAOYSA-N
MW651.00 g/mol
LogP9.58
Rot. Bonds26

About 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139956217) has the molecular formula C39H66N6O2 and a molecular weight of 651.00 g/mol. Its IUPAC name is 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139956217
Molecular FormulaC39H66N6O2
Molecular Weight651.00 g/mol
Exact Mass650.52
IUPAC Name1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCN(CCCCC)CNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCN(CCCCC)CCCCCC)c2)c1
InChIInChI=1S/C39H66N6O2/c1-5-9-13-17-27-44(25-15-11-7-3)32-40-38(46)42-36-23-19-21-34(30-36)29-35-22-20-24-37(31-35)43-39(47)41-33-45(26-16-12-8-4)28-18-14-10-6-2/h19-24,30-31H,5-18,25-29,32-33H2,1-4H3,(H2,40,42,46)(H2,41,43,47)
InChIKeyOTACPOWYEIEUQD-UHFFFAOYSA-N
XLogP9.58
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds26
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.00
LogP ≤ 59.58
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

Analyze 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[2-(dioctylamino)ethyl]-3-[3-[[3-[2-(dioctylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955455
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-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955043
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
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-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
N-[3-[[3-(hexanoylamino)phenyl]methyl]phenyl]hexanamide
CID 101187552
1-[3-[2-[benzyl(butyl)amino]ethyl]phenyl]-3-methylurea
CID 57286486
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692

Frequently Asked Questions

What is the IUPAC name of 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139956217) is 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCN(CCCCC)CNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCN(CCCCC)CCCCCC)c2)c1.
What is the InChIKey of 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is OTACPOWYEIEUQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H66N6O2/c1-5-9-13-17-27-44(25-15-11-7-3)32-40-38(46)42-36-23-19-21-34(30-36)29-35-22-20-24-37(31-35)43-39(47)41-33-45(26-16-12-8-4)28-18-14-10-6-2/h19-24,30-31H,5-18,25-29,32-33H2,1-4H3,(H2,40,42,46)(H2,41,43,47).
What are the key properties of 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 651.00 g/mol, XLogP of 9.58, 26 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139956217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).