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

C35H58N6O2 — CID 139954392

IUPAC1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCN(C)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(C)CCCCCCC)c2)c1
InChIInChI=1S/C35H58N6O2/c1-5-7-9-11-13-23-40(3)25-21-36-34(42)38-32-19-15-17-30(28-32)27-31-18-16-20-33(29-31)39-35(43)37-22-26-41(4)24-14-12-10-8-6-2/h15-20,28-29H,5-14,21-27H2,1-4H3,(H2,36,38,42)(H2,37,39,43)
InChIKeyUIZQIKYCYTWAJF-UHFFFAOYSA-N
MW594.89 g/mol
LogP7.32
Rot. Bonds22

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

1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea (PubChem CID 139954392) has the molecular formula C35H58N6O2 and a molecular weight of 594.89 g/mol. Its IUPAC name is 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea.

Molecular Properties

Compound Name1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
PubChem CID139954392
Molecular FormulaC35H58N6O2
Molecular Weight594.89 g/mol
Exact Mass594.46
IUPAC Name1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
SMILESCCCCCCCN(C)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(C)CCCCCCC)c2)c1
InChIInChI=1S/C35H58N6O2/c1-5-7-9-11-13-23-40(3)25-21-36-34(42)38-32-19-15-17-30(28-32)27-31-18-16-20-33(29-31)39-35(43)37-22-26-41(4)24-14-12-10-8-6-2/h15-20,28-29H,5-14,21-27H2,1-4H3,(H2,36,38,42)(H2,37,39,43)
InChIKeyUIZQIKYCYTWAJF-UHFFFAOYSA-N
XLogP7.32
TPSA88.74 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds22
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.89
LogP ≤ 57.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)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-[2-[hexyl(octyl)amino]ethyl]-3-[3-[[3-[2-[hexyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954807
1-[2-[methyl(octyl)amino]ethyl]-3-[4-[[4-[2-[methyl(octyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954194
1-[2-[methyl(undecyl)amino]ethyl]-3-[4-[[4-[2-[methyl(undecyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954855
1-[3-[butyl(pentyl)amino]propyl]-3-[3-[[3-[3-[butyl(pentyl)amino]propylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139954193
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-[[hexyl(pentyl)amino]methyl]-3-[3-[[3-[[hexyl(pentyl)amino]methylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139956217
1-[4-[hexyl(methyl)amino]butyl]-3-[4-[[4-[4-[hexyl(methyl)amino]butylcarbamoylamino]phenyl]methyl]phenyl]urea
CID 139955906
3-[heptyl(pentyl)amino]-N-[3-[[3-[3-[heptyl(pentyl)amino]propanoylamino]phenyl]methyl]phenyl]propanamide
CID 139954936
1-N,3-N-bis[2-[decyl(methyl)amino]ethyl]benzene-1,3-dicarboxamide
CID 139953389
1-(4-chlorobutyl)-3-[3-[[3-(4-chlorobutylcarbamoylamino)phenyl]methyl]phenyl]urea
CID 139954692

Frequently Asked Questions

What is the IUPAC name of 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The IUPAC name of 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea (CID 139954392) is 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea.
What is the SMILES notation for 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The canonical SMILES for 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea is CCCCCCCN(C)CCNC(=O)Nc1cccc(Cc2cccc(NC(=O)NCCN(C)CCCCCCC)c2)c1.
What is the InChIKey of 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
The InChIKey is UIZQIKYCYTWAJF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H58N6O2/c1-5-7-9-11-13-23-40(3)25-21-36-34(42)38-32-19-15-17-30(28-32)27-31-18-16-20-33(29-31)39-35(43)37-22-26-41(4)24-14-12-10-8-6-2/h15-20,28-29H,5-14,21-27H2,1-4H3,(H2,36,38,42)(H2,37,39,43).
What are the key properties of 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea?
1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea has a molecular weight of 594.89 g/mol, XLogP of 7.32, 22 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[heptyl(methyl)amino]ethyl]-3-[3-[[3-[2-[heptyl(methyl)amino]ethylcarbamoylamino]phenyl]methyl]phenyl]urea is sourced from PubChem (CID 139954392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).