carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

C48H64NO12- — CID 157323178

IUPACcarbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(C(=O)OCCCNCCOC(=O)c2cc(C)cc(C)c2)c1.[CH3-].c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C23H29NO4.CH3/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-16-10-17(2)13-20(12-16)22(25)27-8-5-6-24-7-9-28-23(26)21-14-18(3)11-19(4)15-21;/h1-8H,9-20H2;10-15,24H,5-9H2,1-4H3;1H3/q;;-1
InChIKeyBEKHMQGBFKHLLN-UHFFFAOYSA-N
MW847.03 g/mol
LogP7.35
Rot. Bonds9

About carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene

carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (PubChem CID 157323178) has the molecular formula C48H64NO12- and a molecular weight of 847.03 g/mol. Its IUPAC name is carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.

Molecular Properties

Compound Namecarbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
PubChem CID157323178
Molecular FormulaC48H64NO12-
Molecular Weight847.03 g/mol
Exact Mass846.44
IUPAC Namecarbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene
SMILESCc1cc(C)cc(C(=O)OCCCNCCOC(=O)c2cc(C)cc(C)c2)c1.[CH3-].c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2
InChIInChI=1S/C24H32O8.C23H29NO4.CH3/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-16-10-17(2)13-20(12-16)22(25)27-8-5-6-24-7-9-28-23(26)21-14-18(3)11-19(4)15-21;/h1-8H,9-20H2;10-15,24H,5-9H2,1-4H3;1H3/q;;-1
InChIKeyBEKHMQGBFKHLLN-UHFFFAOYSA-N
XLogP7.35
TPSA138.47 Ų
H-Bond Donors1
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms61
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500847.03
LogP ≤ 57.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

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

Analyze carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene with MolForge

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Related Compounds

[2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] 3-methylbenzoate
CID 16304693
[2-(2,3-Dihydro-1,4-benzodioxin-3-ylmethylamino)-2-oxoethyl] benzoate
CID 16304933
6-Methyl-2-[4-[2-[2-[2-[2-[4-(6-methyl-4-oxochromen-2-yl)phenoxy]ethoxy]ethylamino]ethoxy]ethoxy]phenyl]chromen-4-one
CID 71461391
methyl (E)-3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591470
methyl (E)-3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591472
methyl (E)-2-(2-fluorophenyl)-3-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591473
methyl (E)-2-(3-fluorophenyl)-3-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591480
methyl (E)-3-(4-fluoro-3-methylphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591487
methyl (E)-2-(4-fluorophenyl)-3-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 59591491
Methyl 2-(2-fluorophenyl)-3-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68770971
Methyl 3-(4-fluoro-3-methoxyphenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68771069
Methyl 3-(4-fluorophenyl)-2-[4-[2-hydroxy-3-[2-(2-methoxyphenoxy)ethylamino]propoxy]phenyl]prop-2-enoate
CID 68771181

Frequently Asked Questions

What is the IUPAC name of carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The IUPAC name of carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene (CID 157323178) is carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene.
What is the SMILES notation for carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The canonical SMILES for carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is Cc1cc(C)cc(C(=O)OCCCNCCOC(=O)c2cc(C)cc(C)c2)c1.[CH3-].c1ccc2c(c1)OCCOCCOCCOc1ccccc1OCCOCCOCCO2.
What is the InChIKey of carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
The InChIKey is BEKHMQGBFKHLLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32O8.C23H29NO4.CH3/c1-2-6-22-21(5-1)29-17-13-25-9-10-27-15-19-31-23-7-3-4-8-24(23)32-20-16-28-12-11-26-14-18-30-22;1-16-10-17(2)13-20(12-16)22(25)27-8-5-6-24-7-9-28-23(26)21-14-18(3)11-19(4)15-21;/h1-8H,9-20H2;10-15,24H,5-9H2,1-4H3;1H3/q;;-1.
What are the key properties of carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene?
carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene has a molecular weight of 847.03 g/mol, XLogP of 7.35, 9 rotatable bonds, 1 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for carbanide;3-[2-(3,5-dimethylbenzoyl)oxyethylamino]propyl 3,5-dimethylbenzoate;2,5,8,11,18,21,24,27-octaoxatricyclo[26.4.0.012,17]dotriaconta-1(32),12,14,16,28,30-hexaene is sourced from PubChem (CID 157323178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).