1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea

C37H62N6O2 — CID 139955906

IUPAC1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCN(C)CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCN(C)CCCCCC)cc2)cc1
InChIInChI=1S/C37H62N6O2/c1-5-7-9-13-27-42(3)29-15-11-25-38-36(44)40-34-21-17-32(18-22-34)31-33-19-23-35(24-20-33)41-37(45)39-26-12-16-30-43(4)28-14-10-8-6-2/h17-24H,5-16,25-31H2,1-4H3,(H2,38,40,44)(H2,39,41,45)
InChIKeyLEZXYEMAHQEDLZ-UHFFFAOYSA-N
MW622.94 g/mol
LogP8.10
Rot. Bonds24

About 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139955906) has the molecular formula C37H62N6O2 and a molecular weight of 622.94 g/mol. Its IUPAC name is 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139955906
Molecular FormulaC37H62N6O2
Molecular Weight622.94 g/mol
Exact Mass622.49
IUPAC Name1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCN(C)CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCN(C)CCCCCC)cc2)cc1
InChIInChI=1S/C37H62N6O2/c1-5-7-9-13-27-42(3)29-15-11-25-38-36(44)40-34-21-17-32(18-22-34)31-33-19-23-35(24-20-33)41-37(45)39-26-12-16-30-43(4)28-14-10-8-6-2/h17-24H,5-16,25-31H2,1-4H3,(H2,38,40,44)(H2,39,41,45)
InChIKeyLEZXYEMAHQEDLZ-UHFFFAOYSA-N
XLogP8.10
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds24
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.94
LogP ≤ 58.10
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea with MolForge

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Related Compounds

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
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-octadecyl-3-[4-[[4-(octadecylamino)phenyl]methyl]phenyl]urea
CID 176858089
1-[4-(dimethylamino)butyl]-3-[4-[[4-[4-(dimethylamino)butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956196
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
3-[heptyl(methyl)amino]-N-[4-[[4-[3-[heptyl(methyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954498
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392
1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955043
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-(4-chlorophenyl)-3-undecylurea
CID 3711116

Frequently Asked Questions

What is the IUPAC name of 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139955906) is 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCN(C)CCCCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCCCN(C)CCCCCC)cc2)cc1.
What is the InChIKey of 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is LEZXYEMAHQEDLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H62N6O2/c1-5-7-9-13-27-42(3)29-15-11-25-38-36(44)40-34-21-17-32(18-22-34)31-33-19-23-35(24-20-33)41-37(45)39-26-12-16-30-43(4)28-14-10-8-6-2/h17-24H,5-16,25-31H2,1-4H3,(H2,38,40,44)(H2,39,41,45).
What are the key properties of 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 622.94 g/mol, XLogP of 8.10, 24 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139955906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).