N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide

C56H92N4O3 — CID 67474576

IUPACN-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide
SMILESCCCCCCCCCC/C=C\C1C(CCCCCCCCCNC(C)=O)C=CC(CCCCC)C1CCCCCCCCNC(=O)Nc1ccc(Oc2ccc(NC)cc2)cc1
InChIInChI=1S/C56H92N4O3/c1-5-7-9-10-11-12-13-16-21-27-34-55-49(32-26-20-15-14-18-23-29-45-58-47(3)61)36-35-48(31-25-8-6-2)54(55)33-28-22-17-19-24-30-46-59-56(62)60-51-39-43-53(44-40-51)63-52-41-37-50(57-4)38-42-52/h27,34-44,48-49,54-55,57H,5-26,28-33,45-46H2,1-4H3,(H,58,61)(H2,59,60,62)/b34-27-
InChIKeyFUGQBNKUVDLXSU-YLHCSOALSA-N
MW869.38 g/mol
LogP16.33
Rot. Bonds37

About N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide

N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide (PubChem CID 67474576) has the molecular formula C56H92N4O3 and a molecular weight of 869.38 g/mol. Its IUPAC name is N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide.

Molecular Properties

Compound NameN-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide
PubChem CID67474576
Molecular FormulaC56H92N4O3
Molecular Weight869.38 g/mol
Exact Mass868.72
IUPAC NameN-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide
SMILESCCCCCCCCCC/C=C\C1C(CCCCCCCCCNC(C)=O)C=CC(CCCCC)C1CCCCCCCCNC(=O)Nc1ccc(Oc2ccc(NC)cc2)cc1
InChIInChI=1S/C56H92N4O3/c1-5-7-9-10-11-12-13-16-21-27-34-55-49(32-26-20-15-14-18-23-29-45-58-47(3)61)36-35-48(31-25-8-6-2)54(55)33-28-22-17-19-24-30-46-59-56(62)60-51-39-43-53(44-40-51)63-52-41-37-50(57-4)38-42-52/h27,34-44,48-49,54-55,57H,5-26,28-33,45-46H2,1-4H3,(H,58,61)(H2,59,60,62)/b34-27-
InChIKeyFUGQBNKUVDLXSU-YLHCSOALSA-N
XLogP16.33
TPSA91.49 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds37
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500869.38
LogP ≤ 516.33
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-[4-[4-(4-hydroxyphenoxy)phenoxy]phenyl]-3-octadecylurea
CID 18183904
8-[5-(7-carboxyheptyl)-4-hexyl-6-[(E)-oct-1-enyl]cyclohex-2-en-1-yl]octanoic acid
CID 20746277
9-[6-(8-carboxyoctyl)-4-hexyl-5-oct-1-enylcyclohex-2-en-1-yl]nonanoic acid
CID 139890908
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
7-[4-hexyl-6-[7-(methylamino)heptyl]-5-[(E)-oct-2-enyl]cyclohex-2-en-1-yl]-N-methylheptan-1-amine
CID 155426272
1-[2-methyl-5-[[(9E,12E)-octadeca-9,12-dienyl]carbamoylamino]phenyl]-3-[(9E,12E)-octadeca-9,12-dienyl]urea
CID 6437224
1-[4-(4-amino-3-fluorophenoxy)phenyl]-3-pentylurea
CID 69189342
1-[4-(diethylamino)phenyl]-3-hexylurea
CID 71323969
1-[(Z)-octadec-9-enyl]-3-[6-[[(Z)-octadec-9-enyl]carbamoylamino]hexyl]urea
CID 159541193
1-(4-fluorophenyl)-3-octadecylurea
CID 4518520
1-(4-chlorophenyl)-3-undecylurea
CID 3711116
1-[4-(2-methoxyethoxy)phenyl]-3-pentylurea
CID 47202619

Frequently Asked Questions

What is the IUPAC name of N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide?
The IUPAC name of N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide (CID 67474576) is N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide.
What is the SMILES notation for N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide?
The canonical SMILES for N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide is CCCCCCCCCC/C=C\C1C(CCCCCCCCCNC(C)=O)C=CC(CCCCC)C1CCCCCCCCNC(=O)Nc1ccc(Oc2ccc(NC)cc2)cc1.
What is the InChIKey of N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide?
The InChIKey is FUGQBNKUVDLXSU-YLHCSOALSA-N. The full InChI is InChI=1S/C56H92N4O3/c1-5-7-9-10-11-12-13-16-21-27-34-55-49(32-26-20-15-14-18-23-29-45-58-47(3)61)36-35-48(31-25-8-6-2)54(55)33-28-22-17-19-24-30-46-59-56(62)60-51-39-43-53(44-40-51)63-52-41-37-50(57-4)38-42-52/h27,34-44,48-49,54-55,57H,5-26,28-33,45-46H2,1-4H3,(H,58,61)(H2,59,60,62)/b34-27-.
What are the key properties of N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide?
N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide has a molecular weight of 869.38 g/mol, XLogP of 16.33, 37 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[9-[6-[(Z)-dodec-1-enyl]-5-[8-[[4-[4-(methylamino)phenoxy]phenyl]carbamoylamino]octyl]-4-pentylcyclohex-2-en-1-yl]nonyl]acetamide is sourced from PubChem (CID 67474576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).