N-(3-bromophenyl)-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]morpholine-4-carboximidamide

C28H40BrN3O6 — CID 56654170

IUPACN-(3-bromophenyl)-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]morpholine-4-carboximidamide
SMILESC[C@H]1[C@@H](OCC/N=C(\Nc2cccc(Br)c2)N2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H40BrN3O6/c1-18-7-8-23-19(2)24(35-25-28(23)22(18)9-10-27(3,36-25)37-38-28)34-14-11-30-26(32-12-15-33-16-13-32)31-21-6-4-5-20(29)17-21/h4-6,17-19,22-25H,7-16H2,1-3H3,(H,30,31)/t18-,19-,22+,23+,24+,25-,27-,28-/m1/s1
InChIKeyRZDXONZRRXLZJO-KTQNRBLXSA-N
MW594.55 g/mol
LogP4.77
Rot. Bonds5

About N-(3-bromophenyl)-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]morpholine-4-carboximidamide

N-(3-bromophenyl)-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]morpholine-4-carboximidamide (PubChem CID 56654170) has the molecular formula C28H40BrN3O6 and a molecular weight of 594.55 g/mol. Its IUPAC name is N-(3-bromophenyl)-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]morpholine-4-carboximidamide.

Molecular Properties

Compound NameN-(3-bromophenyl)-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]morpholine-4-carboximidamide
PubChem CID56654170
Molecular FormulaC28H40BrN3O6
Molecular Weight594.55 g/mol
Exact Mass593.21
IUPAC NameN-(3-bromophenyl)-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]morpholine-4-carboximidamide
SMILESC[C@H]1[C@@H](OCC/N=C(\Nc2cccc(Br)c2)N2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3
InChIInChI=1S/C28H40BrN3O6/c1-18-7-8-23-19(2)24(35-25-28(23)22(18)9-10-27(3,36-25)37-38-28)34-14-11-30-26(32-12-15-33-16-13-32)31-21-6-4-5-20(29)17-21/h4-6,17-19,22-25H,7-16H2,1-3H3,(H,30,31)/t18-,19-,22+,23+,24+,25-,27-,28-/m1/s1
InChIKeyRZDXONZRRXLZJO-KTQNRBLXSA-N
XLogP4.77
TPSA83.01 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.55
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}

Analyze N-(3-bromophenyl)-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]morpholine-4-carboximidamide with MolForge

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Related Compounds

N-(3-bromophenyl)-N'-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]morpholine-4-carboximidamide
CID 53302382
3-(3-bromophenyl)-1,1-diethyl-2-[2-[[(1S,4S,5R,8S,9R,10S,12R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl]oxy]ethyl]guanidine
CID 53302381
1-[2-chloro-5-(trifluoromethyl)phenyl]-2,3-bis[2-[[(1S,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]guanidine
CID 56656439
(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
(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
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
methyl 3-[3-[[(1R,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]propoxy]benzoate
CID 151838931
(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
(4S,5R,8S,9R,10S,12R,13R)-10-(5-bromopentoxy)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecane
CID 164831408
[(1S,5R,9R,10S,12R,13R)-1,5,9-trimethyl-11,14,15,16-tetraoxatetracyclo[10.3.1.04,13.08,13]hexadecan-10-yl] 4-(morpholin-4-ylamino)-4-oxobutanoate
CID 87047383
(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

Frequently Asked Questions

What is the IUPAC name of N-(3-bromophenyl)-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]morpholine-4-carboximidamide?
The IUPAC name of N-(3-bromophenyl)-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]morpholine-4-carboximidamide (CID 56654170) is N-(3-bromophenyl)-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]morpholine-4-carboximidamide.
What is the SMILES notation for N-(3-bromophenyl)-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]morpholine-4-carboximidamide?
The canonical SMILES for N-(3-bromophenyl)-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]morpholine-4-carboximidamide is C[C@H]1[C@@H](OCC/N=C(\Nc2cccc(Br)c2)N2CCOCC2)O[C@@H]2O[C@@]3(C)CC[C@H]4[C@H](C)CC[C@@H]1[C@@]24OO3.
What is the InChIKey of N-(3-bromophenyl)-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]morpholine-4-carboximidamide?
The InChIKey is RZDXONZRRXLZJO-KTQNRBLXSA-N. The full InChI is InChI=1S/C28H40BrN3O6/c1-18-7-8-23-19(2)24(35-25-28(23)22(18)9-10-27(3,36-25)37-38-28)34-14-11-30-26(32-12-15-33-16-13-32)31-21-6-4-5-20(29)17-21/h4-6,17-19,22-25H,7-16H2,1-3H3,(H,30,31)/t18-,19-,22+,23+,24+,25-,27-,28-/m1/s1.
What are the key properties of N-(3-bromophenyl)-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]morpholine-4-carboximidamide?
N-(3-bromophenyl)-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]morpholine-4-carboximidamide has a molecular weight of 594.55 g/mol, XLogP of 4.77, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-bromophenyl)-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]morpholine-4-carboximidamide is sourced from PubChem (CID 56654170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).