3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine

C25H38FN3 — CID 174024421

IUPAC3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine
SMILESC=C/N=C/C(C(=C)N(CC(C)C)CC(C)c1cccc(F)c1)=C(C)NCC(C)C
InChIInChI=1S/C25H38FN3/c1-9-27-15-25(21(7)28-14-18(2)3)22(8)29(16-19(4)5)17-20(6)23-11-10-12-24(26)13-23/h9-13,15,18-20,28H,1,8,14,16-17H2,2-7H3/b25-21?,27-15+
InChIKeyWZFMEVQBEBVNSN-BFCVIXSWSA-N
MW399.60 g/mol
LogP6.13
Rot. Bonds12

About 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine

3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine (PubChem CID 174024421) has the molecular formula C25H38FN3 and a molecular weight of 399.60 g/mol. Its IUPAC name is 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine.

Molecular Properties

Compound Name3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine
PubChem CID174024421
Molecular FormulaC25H38FN3
Molecular Weight399.60 g/mol
Exact Mass399.30
IUPAC Name3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine
SMILESC=C/N=C/C(C(=C)N(CC(C)C)CC(C)c1cccc(F)c1)=C(C)NCC(C)C
InChIInChI=1S/C25H38FN3/c1-9-27-15-25(21(7)28-14-18(2)3)22(8)29(16-19(4)5)17-20(6)23-11-10-12-24(26)13-23/h9-13,15,18-20,28H,1,8,14,16-17H2,2-7H3/b25-21?,27-15+
InChIKeyWZFMEVQBEBVNSN-BFCVIXSWSA-N
XLogP6.13
TPSA27.63 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.60
LogP ≤ 56.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine?
The IUPAC name of 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine (CID 174024421) is 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine.
What is the SMILES notation for 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine?
The canonical SMILES for 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine is C=C/N=C/C(C(=C)N(CC(C)C)CC(C)c1cccc(F)c1)=C(C)NCC(C)C.
What is the InChIKey of 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine?
The InChIKey is WZFMEVQBEBVNSN-BFCVIXSWSA-N. The full InChI is InChI=1S/C25H38FN3/c1-9-27-15-25(21(7)28-14-18(2)3)22(8)29(16-19(4)5)17-20(6)23-11-10-12-24(26)13-23/h9-13,15,18-20,28H,1,8,14,16-17H2,2-7H3/b25-21?,27-15+.
What are the key properties of 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine?
3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine has a molecular weight of 399.60 g/mol, XLogP of 6.13, 12 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(ethenyliminomethyl)-2-N-[2-(3-fluorophenyl)propyl]-2-N,4-N-bis(2-methylpropyl)penta-1,3-diene-2,4-diamine is sourced from PubChem (CID 174024421), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).