N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine

C21H30F3N3O — CID 123305168

IUPACN-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine
SMILESCCC(OCc1ccccc1)=C(C(C)C/N=N/N(CC)CC1CC1)C(F)(F)F
InChIInChI=1S/C21H30F3N3O/c1-4-19(28-15-18-9-7-6-8-10-18)20(21(22,23)24)16(3)13-25-26-27(5-2)14-17-11-12-17/h6-10,16-17H,4-5,11-15H2,1-3H3/b20-19?,26-25+
InChIKeyZZWWOUPIPBQQHD-XRLVWJBSSA-N
MW397.49 g/mol
LogP6.16
Rot. Bonds11

About N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine

N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine (PubChem CID 123305168) has the molecular formula C21H30F3N3O and a molecular weight of 397.49 g/mol. Its IUPAC name is N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine.

Molecular Properties

Compound NameN-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine
PubChem CID123305168
Molecular FormulaC21H30F3N3O
Molecular Weight397.49 g/mol
Exact Mass397.23
IUPAC NameN-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine
SMILESCCC(OCc1ccccc1)=C(C(C)C/N=N/N(CC)CC1CC1)C(F)(F)F
InChIInChI=1S/C21H30F3N3O/c1-4-19(28-15-18-9-7-6-8-10-18)20(21(22,23)24)16(3)13-25-26-27(5-2)14-17-11-12-17/h6-10,16-17H,4-5,11-15H2,1-3H3/b20-19?,26-25+
InChIKeyZZWWOUPIPBQQHD-XRLVWJBSSA-N
XLogP6.16
TPSA37.19 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.49
LogP ≤ 56.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine?
The IUPAC name of N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine (CID 123305168) is N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine.
What is the SMILES notation for N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine?
The canonical SMILES for N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine is CCC(OCc1ccccc1)=C(C(C)C/N=N/N(CC)CC1CC1)C(F)(F)F.
What is the InChIKey of N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine?
The InChIKey is ZZWWOUPIPBQQHD-XRLVWJBSSA-N. The full InChI is InChI=1S/C21H30F3N3O/c1-4-19(28-15-18-9-7-6-8-10-18)20(21(22,23)24)16(3)13-25-26-27(5-2)14-17-11-12-17/h6-10,16-17H,4-5,11-15H2,1-3H3/b20-19?,26-25+.
What are the key properties of N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine?
N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine has a molecular weight of 397.49 g/mol, XLogP of 6.16, 11 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyclopropylmethyl)-N-[[2-methyl-4-phenylmethoxy-3-(trifluoromethyl)hex-3-enyl]diazenyl]ethanamine is sourced from PubChem (CID 123305168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).