5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline

C31H35Cl2FN4O2 — CID 145256594

IUPAC5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline
SMILESCC/C(C)=C(\C=C\c1cc(N)c(CN2CCOCC2)cc1F)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C31H35Cl2FN4O2/c1-4-19(2)24(7-5-21-14-30(36)22(13-28(21)34)18-38-9-11-39-12-10-38)25-15-23(6-8-29(25)35)40-20(3)31-26(32)16-37-17-27(31)33/h5-8,13-17,20H,4,9-12,18,35-36H2,1-3H3/b7-5+,24-19+
InChIKeyFYKVACVDUUCMCJ-OCRQJHOESA-N
MW585.55 g/mol
LogP7.56
Rot. Bonds9

About 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline

5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline (PubChem CID 145256594) has the molecular formula C31H35Cl2FN4O2 and a molecular weight of 585.55 g/mol. Its IUPAC name is 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline.

Molecular Properties

Compound Name5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline
PubChem CID145256594
Molecular FormulaC31H35Cl2FN4O2
Molecular Weight585.55 g/mol
Exact Mass584.21
IUPAC Name5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline
SMILESCC/C(C)=C(\C=C\c1cc(N)c(CN2CCOCC2)cc1F)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N
InChIInChI=1S/C31H35Cl2FN4O2/c1-4-19(2)24(7-5-21-14-30(36)22(13-28(21)34)18-38-9-11-39-12-10-38)25-15-23(6-8-29(25)35)40-20(3)31-26(32)16-37-17-27(31)33/h5-8,13-17,20H,4,9-12,18,35-36H2,1-3H3/b7-5+,24-19+
InChIKeyFYKVACVDUUCMCJ-OCRQJHOESA-N
XLogP7.56
TPSA86.63 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.55
LogP ≤ 57.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline?
The IUPAC name of 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline (CID 145256594) is 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline.
What is the SMILES notation for 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline?
The canonical SMILES for 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline is CC/C(C)=C(\C=C\c1cc(N)c(CN2CCOCC2)cc1F)c1cc(OC(C)c2c(Cl)cncc2Cl)ccc1N.
What is the InChIKey of 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline?
The InChIKey is FYKVACVDUUCMCJ-OCRQJHOESA-N. The full InChI is InChI=1S/C31H35Cl2FN4O2/c1-4-19(2)24(7-5-21-14-30(36)22(13-28(21)34)18-38-9-11-39-12-10-38)25-15-23(6-8-29(25)35)40-20(3)31-26(32)16-37-17-27(31)33/h5-8,13-17,20H,4,9-12,18,35-36H2,1-3H3/b7-5+,24-19+.
What are the key properties of 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline?
5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline has a molecular weight of 585.55 g/mol, XLogP of 7.56, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1E,3E)-3-[2-amino-5-[1-(3,5-dichloro-4-pyridinyl)ethoxy]phenyl]-4-methylhexa-1,3-dienyl]-4-fluoro-2-(morpholin-4-ylmethyl)aniline is sourced from PubChem (CID 145256594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).