2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine

C18H30FN3O2 — CID 174001455

IUPAC2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine
SMILESCNCCN1CCN(CCCOc2ccc(F)cc2)C[C@@H](OC)C1
InChIInChI=1S/C18H30FN3O2/c1-20-8-10-22-12-11-21(14-18(15-22)23-2)9-3-13-24-17-6-4-16(19)5-7-17/h4-7,18,20H,3,8-15H2,1-2H3/t18-/m1/s1
InChIKeyPDHMJUVPZUCWJE-GOSISDBHSA-N
MW339.45 g/mol
LogP1.45
Rot. Bonds9

About 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine

2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine (PubChem CID 174001455) has the molecular formula C18H30FN3O2 and a molecular weight of 339.45 g/mol. Its IUPAC name is 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine.

Molecular Properties

Compound Name2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine
PubChem CID174001455
Molecular FormulaC18H30FN3O2
Molecular Weight339.45 g/mol
Exact Mass339.23
IUPAC Name2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine
SMILESCNCCN1CCN(CCCOc2ccc(F)cc2)C[C@@H](OC)C1
InChIInChI=1S/C18H30FN3O2/c1-20-8-10-22-12-11-21(14-18(15-22)23-2)9-3-13-24-17-6-4-16(19)5-7-17/h4-7,18,20H,3,8-15H2,1-2H3/t18-/m1/s1
InChIKeyPDHMJUVPZUCWJE-GOSISDBHSA-N
XLogP1.45
TPSA36.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.45
LogP ≤ 51.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[1-[3-(4-fluorophenoxy)propyl]pyrrolidin-3-yl]-N-methylmethanamine
CID 63263845
N-methyl-2-[4-(3-phenoxypropyl)piperazin-1-yl]ethanamine
CID 19018032
1-[3-(4-fluorophenoxy)propyl]-3-methylpiperidin-4-ol
CID 114681363
1-[4-[2-(3-methoxypiperidin-1-yl)ethoxy]phenyl]-N-methylmethanamine
CID 102968100
N-[(3S,4S)-1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 54534798
N-[1-[3-(4-fluorophenoxy)propyl]-3-methoxypiperidin-4-yl]benzamide
CID 19883436
1-[3-(4-fluorophenoxy)propyl]-4-[(4-fluorophenyl)methyl]piperidine
CID 10831375
[1-[3-(4-fluorophenoxy)propyl]piperidin-4-yl]methanamine
CID 22390813
1-ethyl-4-[2-(4-fluorophenoxy)ethyl]piperazine
CID 1301156
ethyl 4-[3-(4-fluorophenoxy)propyl]piperazine-1-carboxylate
CID 10710086
5-[3-(4-fluorophenoxy)propyl]-1-methyl-6,7-dihydro-4H-pyrrolo[3,2-c]pyridine
CID 10924201
3-ethyl-9-[3-(4-fluorophenoxy)propyl]-3,9-diazabicyclo[4.2.1]nonane
CID 71923294

Frequently Asked Questions

What is the IUPAC name of 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine?
The IUPAC name of 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine (CID 174001455) is 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine.
What is the SMILES notation for 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine?
The canonical SMILES for 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine is CNCCN1CCN(CCCOc2ccc(F)cc2)C[C@@H](OC)C1.
What is the InChIKey of 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine?
The InChIKey is PDHMJUVPZUCWJE-GOSISDBHSA-N. The full InChI is InChI=1S/C18H30FN3O2/c1-20-8-10-22-12-11-21(14-18(15-22)23-2)9-3-13-24-17-6-4-16(19)5-7-17/h4-7,18,20H,3,8-15H2,1-2H3/t18-/m1/s1.
What are the key properties of 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine?
2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine has a molecular weight of 339.45 g/mol, XLogP of 1.45, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6R)-4-[3-(4-fluorophenoxy)propyl]-6-methoxy-1,4-diazepan-1-yl]-N-methylethanamine is sourced from PubChem (CID 174001455), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).