N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine

C22H30FN3O — CID 60584518

IUPACN-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESCCOc1cccc(CNC(C)c2ccc(N3CCN(C)CC3)c(F)c2)c1
InChIInChI=1S/C22H30FN3O/c1-4-27-20-7-5-6-18(14-20)16-24-17(2)19-8-9-22(21(23)15-19)26-12-10-25(3)11-13-26/h5-9,14-15,17,24H,4,10-13,16H2,1-3H3
InChIKeyBUSQGIYQPVEOHP-UHFFFAOYSA-N
MW371.50 g/mol
LogP3.83
Rot. Bonds7

About N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine

N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine (PubChem CID 60584518) has the molecular formula C22H30FN3O and a molecular weight of 371.50 g/mol. Its IUPAC name is N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine.

Molecular Properties

Compound NameN-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
PubChem CID60584518
Molecular FormulaC22H30FN3O
Molecular Weight371.50 g/mol
Exact Mass371.24
IUPAC NameN-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine
SMILESCCOc1cccc(CNC(C)c2ccc(N3CCN(C)CC3)c(F)c2)c1
InChIInChI=1S/C22H30FN3O/c1-4-27-20-7-5-6-18(14-20)16-24-17(2)19-8-9-22(21(23)15-19)26-12-10-25(3)11-13-26/h5-9,14-15,17,24H,4,10-13,16H2,1-3H3
InChIKeyBUSQGIYQPVEOHP-UHFFFAOYSA-N
XLogP3.83
TPSA27.74 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.50
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}

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Related Compounds

N-ethyl-1-[3-fluoro-4-(4-methyl-1,4-diazepan-1-yl)phenyl]ethanamine
CID 43284437
(1R)-N-[(3-ethoxyphenyl)methyl]-1-(4-methylphenyl)ethanamine
CID 81348754
5-[1-[(3-ethoxyphenyl)methylamino]ethyl]benzene-1,3-diol
CID 107706023
(1R)-1-(3-fluoro-4-pyrrolidin-1-ylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 29038709
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methylfuran-2-yl)methyl]ethanamine
CID 47628205
N-[(3-ethoxyphenyl)methyl]-1-(1-methylpiperidin-4-yl)ethanamine
CID 60873726
(1S)-1-(3-bromophenyl)-N-[(3-ethoxyphenyl)methyl]ethanamine
CID 81382438
(1R)-1-(3-fluoro-4-piperidin-1-ylphenyl)-N-(pyridin-3-ylmethyl)ethanamine
CID 29038794
1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]-N-[(5-methyl-1H-pyrazol-4-yl)methyl]ethanamine;hydrochloride
CID 56799123
(2R)-N-[(3-ethoxyphenyl)methyl]butan-2-amine
CID 40726178
1-(3-fluoro-4-methylphenyl)-N-[[2-(4-methylpiperazin-1-yl)pyrimidin-5-yl]methyl]ethanamine
CID 71969184
1-(3-fluorophenyl)-N-[(3-propoxyphenyl)methyl]ethanamine
CID 60956086

Frequently Asked Questions

What is the IUPAC name of N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The IUPAC name of N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine (CID 60584518) is N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine.
What is the SMILES notation for N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The canonical SMILES for N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine is CCOc1cccc(CNC(C)c2ccc(N3CCN(C)CC3)c(F)c2)c1.
What is the InChIKey of N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
The InChIKey is BUSQGIYQPVEOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30FN3O/c1-4-27-20-7-5-6-18(14-20)16-24-17(2)19-8-9-22(21(23)15-19)26-12-10-25(3)11-13-26/h5-9,14-15,17,24H,4,10-13,16H2,1-3H3.
What are the key properties of N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine?
N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine has a molecular weight of 371.50 g/mol, XLogP of 3.83, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3-ethoxyphenyl)methyl]-1-[3-fluoro-4-(4-methylpiperazin-1-yl)phenyl]ethanamine is sourced from PubChem (CID 60584518), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).