1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine

C28H44FN3O2 — CID 70811344

IUPAC1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine
SMILESCOCc1ccc(OCCC(C)C)cc1CCNc1ccc(N(C)CC[C@H](C)N(C)C)c(F)c1
InChIInChI=1S/C28H44FN3O2/c1-21(2)14-17-34-26-10-8-24(20-33-7)23(18-26)12-15-30-25-9-11-28(27(29)19-25)32(6)16-13-22(3)31(4)5/h8-11,18-19,21-22,30H,12-17,20H2,1-7H3/t22-/m0/s1
InChIKeyIXMNEXNYRCVLDN-QFIPXVFZSA-N
MW473.68 g/mol
LogP5.83
Rot. Bonds15

About 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine

1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine (PubChem CID 70811344) has the molecular formula C28H44FN3O2 and a molecular weight of 473.68 g/mol. Its IUPAC name is 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine.

Molecular Properties

Compound Name1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine
PubChem CID70811344
Molecular FormulaC28H44FN3O2
Molecular Weight473.68 g/mol
Exact Mass473.34
IUPAC Name1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine
SMILESCOCc1ccc(OCCC(C)C)cc1CCNc1ccc(N(C)CC[C@H](C)N(C)C)c(F)c1
InChIInChI=1S/C28H44FN3O2/c1-21(2)14-17-34-26-10-8-24(20-33-7)23(18-26)12-15-30-25-9-11-28(27(29)19-25)32(6)16-13-22(3)31(4)5/h8-11,18-19,21-22,30H,12-17,20H2,1-7H3/t22-/m0/s1
InChIKeyIXMNEXNYRCVLDN-QFIPXVFZSA-N
XLogP5.83
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds15
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.68
LogP ≤ 55.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine?
The IUPAC name of 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine (CID 70811344) is 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine.
What is the SMILES notation for 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine?
The canonical SMILES for 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine is COCc1ccc(OCCC(C)C)cc1CCNc1ccc(N(C)CC[C@H](C)N(C)C)c(F)c1.
What is the InChIKey of 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine?
The InChIKey is IXMNEXNYRCVLDN-QFIPXVFZSA-N. The full InChI is InChI=1S/C28H44FN3O2/c1-21(2)14-17-34-26-10-8-24(20-33-7)23(18-26)12-15-30-25-9-11-28(27(29)19-25)32(6)16-13-22(3)31(4)5/h8-11,18-19,21-22,30H,12-17,20H2,1-7H3/t22-/m0/s1.
What are the key properties of 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine?
1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine has a molecular weight of 473.68 g/mol, XLogP of 5.83, 15 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N-[(3S)-3-(dimethylamino)butyl]-2-fluoro-4-N-[2-[2-(methoxymethyl)-5-(3-methylbutoxy)phenyl]ethyl]-1-N-methylbenzene-1,4-diamine is sourced from PubChem (CID 70811344), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).