N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

C18H32F3N3O2 — CID 162580850

IUPACN-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESC=C(/C=C\C(=C)N(C)CCN(C)CCN(C)CC(F)(F)F)OCCOC
InChIInChI=1S/C18H32F3N3O2/c1-16(7-8-17(2)26-14-13-25-6)24(5)12-11-22(3)9-10-23(4)15-18(19,20)21/h7-8H,1-2,9-15H2,3-6H3/b8-7-
InChIKeyXCMSZRXOOKQNBS-FPLPWBNLSA-N
MW379.47 g/mol
LogP2.59
Rot. Bonds14

About N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine

N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (PubChem CID 162580850) has the molecular formula C18H32F3N3O2 and a molecular weight of 379.47 g/mol. Its IUPAC name is N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.

Molecular Properties

Compound NameN-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
PubChem CID162580850
Molecular FormulaC18H32F3N3O2
Molecular Weight379.47 g/mol
Exact Mass379.24
IUPAC NameN-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine
SMILESC=C(/C=C\C(=C)N(C)CCN(C)CCN(C)CC(F)(F)F)OCCOC
InChIInChI=1S/C18H32F3N3O2/c1-16(7-8-17(2)26-14-13-25-6)24(5)12-11-22(3)9-10-23(4)15-18(19,20)21/h7-8H,1-2,9-15H2,3-6H3/b8-7-
InChIKeyXCMSZRXOOKQNBS-FPLPWBNLSA-N
XLogP2.59
TPSA28.18 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.47
LogP ≤ 52.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The IUPAC name of N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine (CID 162580850) is N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine.
What is the SMILES notation for N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The canonical SMILES for N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is C=C(/C=C\C(=C)N(C)CCN(C)CCN(C)CC(F)(F)F)OCCOC.
What is the InChIKey of N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
The InChIKey is XCMSZRXOOKQNBS-FPLPWBNLSA-N. The full InChI is InChI=1S/C18H32F3N3O2/c1-16(7-8-17(2)26-14-13-25-6)24(5)12-11-22(3)9-10-23(4)15-18(19,20)21/h7-8H,1-2,9-15H2,3-6H3/b8-7-.
What are the key properties of N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine?
N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine has a molecular weight of 379.47 g/mol, XLogP of 2.59, 14 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[(3Z)-5-(2-methoxyethoxy)hexa-1,3,5-trien-2-yl]-methylamino]ethyl]-N,N'-dimethyl-N'-(2,2,2-trifluoroethyl)ethane-1,2-diamine is sourced from PubChem (CID 162580850), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).