(Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine

C17H25FN6 — CID 167126007

IUPAC(Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine
SMILESC=C/C=N\N(/C(N)=C\NC)C(C)N(C)/N=C(\C)c1ccc(F)cc1
InChIInChI=1S/C17H25FN6/c1-6-11-21-24(17(19)12-20-4)14(3)23(5)22-13(2)15-7-9-16(18)10-8-15/h6-12,14,20H,1,19H2,2-5H3/b17-12-,21-11-,22-13+
InChIKeyNBNHWCPKXNLCQO-OKOUHVLRSA-N
MW332.43 g/mol
LogP2.28
Rot. Bonds8

About (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine

(Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine (PubChem CID 167126007) has the molecular formula C17H25FN6 and a molecular weight of 332.43 g/mol. Its IUPAC name is (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine.

Molecular Properties

Compound Name(Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine
PubChem CID167126007
Molecular FormulaC17H25FN6
Molecular Weight332.43 g/mol
Exact Mass332.21
IUPAC Name(Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine
SMILESC=C/C=N\N(/C(N)=C\NC)C(C)N(C)/N=C(\C)c1ccc(F)cc1
InChIInChI=1S/C17H25FN6/c1-6-11-21-24(17(19)12-20-4)14(3)23(5)22-13(2)15-7-9-16(18)10-8-15/h6-12,14,20H,1,19H2,2-5H3/b17-12-,21-11-,22-13+
InChIKeyNBNHWCPKXNLCQO-OKOUHVLRSA-N
XLogP2.28
TPSA69.25 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.43
LogP ≤ 52.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'imine_1', '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 (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine?
The IUPAC name of (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine (CID 167126007) is (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine.
What is the SMILES notation for (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine?
The canonical SMILES for (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine is C=C/C=N\N(/C(N)=C\NC)C(C)N(C)/N=C(\C)c1ccc(F)cc1.
What is the InChIKey of (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine?
The InChIKey is NBNHWCPKXNLCQO-OKOUHVLRSA-N. The full InChI is InChI=1S/C17H25FN6/c1-6-11-21-24(17(19)12-20-4)14(3)23(5)22-13(2)15-7-9-16(18)10-8-15/h6-12,14,20H,1,19H2,2-5H3/b17-12-,21-11-,22-13+.
What are the key properties of (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine?
(Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine has a molecular weight of 332.43 g/mol, XLogP of 2.28, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-1-N'-[1-[[(E)-1-(4-fluorophenyl)ethylideneamino]-methylamino]ethyl]-2-N-methyl-1-N'-[(Z)-prop-2-enylideneamino]ethene-1,1,2-triamine is sourced from PubChem (CID 167126007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).