1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide

C27H38FN5O2 — CID 168927256

IUPAC1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide
SMILESC=C(Nc1ccc(NCCC2CCCC2)cc1)c1c(F)cc(OCCNC)cc1/N=C/C.NC=O
InChIInChI=1S/C26H35FN4O.CH3NO/c1-4-29-25-18-23(32-16-15-28-3)17-24(27)26(25)19(2)31-22-11-9-21(10-12-22)30-14-13-20-7-5-6-8-20;2-1-3/h4,9-12,17-18,20,28,30-31H,2,5-8,13-16H2,1,3H3;1H,(H2,2,3)/b29-4+;
InChIKeyHAPFGWJXZUWDMK-XSFPRCONSA-N
MW483.63 g/mol
LogP5.32
Rot. Bonds12

About 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide

1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide (PubChem CID 168927256) has the molecular formula C27H38FN5O2 and a molecular weight of 483.63 g/mol. Its IUPAC name is 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide.

Molecular Properties

Compound Name1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide
PubChem CID168927256
Molecular FormulaC27H38FN5O2
Molecular Weight483.63 g/mol
Exact Mass483.30
IUPAC Name1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide
SMILESC=C(Nc1ccc(NCCC2CCCC2)cc1)c1c(F)cc(OCCNC)cc1/N=C/C.NC=O
InChIInChI=1S/C26H35FN4O.CH3NO/c1-4-29-25-18-23(32-16-15-28-3)17-24(27)26(25)19(2)31-22-11-9-21(10-12-22)30-14-13-20-7-5-6-8-20;2-1-3/h4,9-12,17-18,20,28,30-31H,2,5-8,13-16H2,1,3H3;1H,(H2,2,3)/b29-4+;
InChIKeyHAPFGWJXZUWDMK-XSFPRCONSA-N
XLogP5.32
TPSA100.77 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.63
LogP ≤ 55.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide?
The IUPAC name of 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide (CID 168927256) is 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide.
What is the SMILES notation for 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide?
The canonical SMILES for 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide is C=C(Nc1ccc(NCCC2CCCC2)cc1)c1c(F)cc(OCCNC)cc1/N=C/C.NC=O.
What is the InChIKey of 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide?
The InChIKey is HAPFGWJXZUWDMK-XSFPRCONSA-N. The full InChI is InChI=1S/C26H35FN4O.CH3NO/c1-4-29-25-18-23(32-16-15-28-3)17-24(27)26(25)19(2)31-22-11-9-21(10-12-22)30-14-13-20-7-5-6-8-20;2-1-3/h4,9-12,17-18,20,28,30-31H,2,5-8,13-16H2,1,3H3;1H,(H2,2,3)/b29-4+;.
What are the key properties of 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide?
1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide has a molecular weight of 483.63 g/mol, XLogP of 5.32, 12 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-(2-cyclopentylethyl)-4-N-[1-[2-(ethylideneamino)-6-fluoro-4-[2-(methylamino)ethoxy]phenyl]ethenyl]benzene-1,4-diamine;formamide is sourced from PubChem (CID 168927256), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).