N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine

C25H38N2O5 — CID 71596265

IUPACN'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCCNc3ccccc3)OC3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C25H38N2O5/c1-17-9-10-21-18(2)22(28-16-15-26-13-14-27-19-7-5-4-6-8-19)29-23-25(21)20(17)11-12-24(3,30-23)31-32-25/h4-8,17-18,20-23,26-27H,9-16H2,1-3H3/t17-,18-,20?,21?,22+,23?,24?,25-/m1/s1
InChIKeyFEDPJXUIBBYSKQ-WXRVUACGSA-N
MW446.59 g/mol
LogP3.91
Rot. Bonds8

About N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine

N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine (PubChem CID 71596265) has the molecular formula C25H38N2O5 and a molecular weight of 446.59 g/mol. Its IUPAC name is N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine.

Molecular Properties

Compound NameN'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine
PubChem CID71596265
Molecular FormulaC25H38N2O5
Molecular Weight446.59 g/mol
Exact Mass446.28
IUPAC NameN'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine
SMILESC[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCCNc3ccccc3)OC3OC4(C)CCC1[C@]32OO4
InChIInChI=1S/C25H38N2O5/c1-17-9-10-21-18(2)22(28-16-15-26-13-14-27-19-7-5-4-6-8-19)29-23-25(21)20(17)11-12-24(3,30-23)31-32-25/h4-8,17-18,20-23,26-27H,9-16H2,1-3H3/t17-,18-,20?,21?,22+,23?,24?,25-/m1/s1
InChIKeyFEDPJXUIBBYSKQ-WXRVUACGSA-N
XLogP3.91
TPSA70.21 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.59
LogP ≤ 53.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine with MolForge

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Related Compounds

N-methyl-2-[[(1S,5R,9R,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 58206186
N-methyl-2-[[(1R,5R,9R,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanamine
CID 161237893
(1S,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-10-phenoxy-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 15427692
(Z)-but-2-enedioic acid;2-[2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethylamino]ethanol
CID 54582186
2-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]isoindole-1,3-dione
CID 10479249
(1S,4S,5R,8S,9R,10S,12R,13R)-10-[(2-fluorophenyl)methoxy]-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11014683
2-[[(1R,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethanol
CID 123201928
(1S,5R,9R)-10-(2-bromoethoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 166876566
(1R,4R,5R,8S,9R,10S,12S,13R)-10-ethoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 163004724
(1S,4S,5R,8S,9S,10R,12R,13R)-10-butoxy-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 11724830
2-morpholin-4-yl-N-[2-[[(1R,4S,5R,8S,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethanamine;oxalic acid
CID 70694716
(1S,4S,5R,8S,9R,10S,12R,13R)-10-(3-bromopropoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 10001320

Frequently Asked Questions

What is the IUPAC name of N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine?
The IUPAC name of N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine (CID 71596265) is N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine.
What is the SMILES notation for N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine?
The canonical SMILES for N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine is C[C@@H]1CCC2[C@@H](C)[C@@H](OCCNCCNc3ccccc3)OC3OC4(C)CCC1[C@]32OO4.
What is the InChIKey of N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine?
The InChIKey is FEDPJXUIBBYSKQ-WXRVUACGSA-N. The full InChI is InChI=1S/C25H38N2O5/c1-17-9-10-21-18(2)22(28-16-15-26-13-14-27-19-7-5-4-6-8-19)29-23-25(21)20(17)11-12-24(3,30-23)31-32-25/h4-8,17-18,20-23,26-27H,9-16H2,1-3H3/t17-,18-,20?,21?,22+,23?,24?,25-/m1/s1.
What are the key properties of N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine?
N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine has a molecular weight of 446.59 g/mol, XLogP of 3.91, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-phenyl-N-[2-[[(5R,9R,10S,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]ethane-1,2-diamine is sourced from PubChem (CID 71596265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).