N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide

C45H70N2O6 — CID 66710204

IUPACN-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C2OCC3(CO2)COC(c2ccc(C(=O)NCCCCCCCCCCCC)cc2)OC3)cc1
InChIInChI=1S/C45H70N2O6/c1-3-5-7-9-11-13-15-17-19-21-31-46-41(48)37-23-27-39(28-24-37)43-50-33-45(34-51-43)35-52-44(53-36-45)40-29-25-38(26-30-40)42(49)47-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,43-44H,3-22,31-36H2,1-2H3,(H,46,48)(H,47,49)
InChIKeyXARCOGYCZUYCQN-UHFFFAOYSA-N
MW735.06 g/mol
LogP10.77
Rot. Bonds26

About N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide

N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide (PubChem CID 66710204) has the molecular formula C45H70N2O6 and a molecular weight of 735.06 g/mol. Its IUPAC name is N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide.

Molecular Properties

Compound NameN-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
PubChem CID66710204
Molecular FormulaC45H70N2O6
Molecular Weight735.06 g/mol
Exact Mass734.52
IUPAC NameN-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
SMILESCCCCCCCCCCCCNC(=O)c1ccc(C2OCC3(CO2)COC(c2ccc(C(=O)NCCCCCCCCCCCC)cc2)OC3)cc1
InChIInChI=1S/C45H70N2O6/c1-3-5-7-9-11-13-15-17-19-21-31-46-41(48)37-23-27-39(28-24-37)43-50-33-45(34-51-43)35-52-44(53-36-45)40-29-25-38(26-30-40)42(49)47-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,43-44H,3-22,31-36H2,1-2H3,(H,46,48)(H,47,49)
InChIKeyXARCOGYCZUYCQN-UHFFFAOYSA-N
XLogP10.77
TPSA95.12 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds26
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500735.06
LogP ≤ 510.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide 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

N-octadecyl-4-[3-[4-(octadecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide
CID 87119815
N-decyl-4-hydroxybenzamide
CID 15277871
CID 131885807
CID 131885807
4-tert-butyl-N-nonylbenzamide
CID 4642451
N-decyl-4-sulfanylbenzamide
CID 107032455
4-bromo-N-hexadecylbenzamide
CID 54791037
methyl 4-(hexadecylcarbamoyl)benzoate
CID 17178172
N-octadecyl-4-[4-(octadecylcarbamoyl)phenoxy]benzamide
CID 44665422
4-(chloromethyl)-N-hexylbenzamide
CID 43168029
N-hexyl-4-propylbenzamide
CID 70894310
methyl 4-(heptadecylcarbamoyl)benzoate
CID 177386884
4-bromo-N-pentylbenzamide
CID 4167913

Frequently Asked Questions

What is the IUPAC name of N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
The IUPAC name of N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide (CID 66710204) is N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide.
What is the SMILES notation for N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
The canonical SMILES for N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide is CCCCCCCCCCCCNC(=O)c1ccc(C2OCC3(CO2)COC(c2ccc(C(=O)NCCCCCCCCCCCC)cc2)OC3)cc1.
What is the InChIKey of N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
The InChIKey is XARCOGYCZUYCQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H70N2O6/c1-3-5-7-9-11-13-15-17-19-21-31-46-41(48)37-23-27-39(28-24-37)43-50-33-45(34-51-43)35-52-44(53-36-45)40-29-25-38(26-30-40)42(49)47-32-22-20-18-16-14-12-10-8-6-4-2/h23-30,43-44H,3-22,31-36H2,1-2H3,(H,46,48)(H,47,49).
What are the key properties of N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide?
N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide has a molecular weight of 735.06 g/mol, XLogP of 10.77, 26 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-dodecyl-4-[3-[4-(dodecylcarbamoyl)phenyl]-2,4,8,10-tetraoxaspiro[5.5]undecan-9-yl]benzamide is sourced from PubChem (CID 66710204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).