1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea

C43H74N6O2 — CID 139954855

IUPAC1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCN(C)CCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCN(C)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C43H74N6O2/c1-5-7-9-11-13-15-17-19-21-33-48(3)35-31-44-42(50)46-40-27-23-38(24-28-40)37-39-25-29-41(30-26-39)47-43(51)45-32-36-49(4)34-22-20-18-16-14-12-10-8-6-2/h23-30H,5-22,31-37H2,1-4H3,(H2,44,46,50)(H2,45,47,51)
InChIKeyBSUSFDMTHQOEAC-UHFFFAOYSA-N
MW707.11 g/mol
LogP10.45
Rot. Bonds30

About 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea

1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139954855) has the molecular formula C43H74N6O2 and a molecular weight of 707.11 g/mol. Its IUPAC name is 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139954855
Molecular FormulaC43H74N6O2
Molecular Weight707.11 g/mol
Exact Mass706.59
IUPAC Name1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCCCCCN(C)CCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCN(C)CCCCCCCCCCC)cc2)cc1
InChIInChI=1S/C43H74N6O2/c1-5-7-9-11-13-15-17-19-21-33-48(3)35-31-44-42(50)46-40-27-23-38(24-28-40)37-39-25-29-41(30-26-39)47-43(51)45-32-36-49(4)34-22-20-18-16-14-12-10-8-6-2/h23-30H,5-22,31-37H2,1-4H3,(H2,44,46,50)(H2,45,47,51)
InChIKeyBSUSFDMTHQOEAC-UHFFFAOYSA-N
XLogP10.45
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds30
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500707.11
LogP ≤ 510.45
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-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
1-[3-[heptyl(octyl)amino]propyl]-3-[4-[[4-[3-[heptyl(octyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954770
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954392
3-[heptyl(methyl)amino]-N-[4-[[4-[3-[heptyl(methyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954498
1-[[butyl(octyl)amino]methyl]-3-[4-[[4-[[butyl(octyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955043
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
N-[4-[[4-[2-(dibutylamino)ethylcarbamoylamino]phenyl]methyl]phenyl]acetamide
CID 71078956
[4-[[4-(pentylcarbamoylamino)phenyl]methyl]phenyl]carbamic acid
CID 69144351
1-(4-heptylphenyl)-3-propylurea
CID 142021842
1-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807

Frequently Asked Questions

What is the IUPAC name of 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139954855) is 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCCCCCCN(C)CCNC(=O)Nc1ccc(Cc2ccc(NC(=O)NCCN(C)CCCCCCCCCCC)cc2)cc1.
What is the InChIKey of 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is BSUSFDMTHQOEAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H74N6O2/c1-5-7-9-11-13-15-17-19-21-33-48(3)35-31-44-42(50)46-40-27-23-38(24-28-40)37-39-25-29-41(30-26-39)47-43(51)45-32-36-49(4)34-22-20-18-16-14-12-10-8-6-2/h23-30H,5-22,31-37H2,1-4H3,(H2,44,46,50)(H2,45,47,51).
What are the key properties of 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 707.11 g/mol, XLogP of 10.45, 30 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139954855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).