N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine

C19H24FN5O — CID 46999100

IUPACN-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine
SMILESCc1cc(CN(C)CCCOc2ccc(F)cc2)c(C)n1-n1cnnc1
InChIInChI=1S/C19H24FN5O/c1-15-11-17(16(2)25(15)24-13-21-22-14-24)12-23(3)9-4-10-26-19-7-5-18(20)6-8-19/h5-8,11,13-14H,4,9-10,12H2,1-3H3
InChIKeyQUDGDTKJNBXZAR-UHFFFAOYSA-N
MW357.43 g/mol
LogP3.05
Rot. Bonds8

About N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine

N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine (PubChem CID 46999100) has the molecular formula C19H24FN5O and a molecular weight of 357.43 g/mol. Its IUPAC name is N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine.

Molecular Properties

Compound NameN-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine
PubChem CID46999100
Molecular FormulaC19H24FN5O
Molecular Weight357.43 g/mol
Exact Mass357.20
IUPAC NameN-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine
SMILESCc1cc(CN(C)CCCOc2ccc(F)cc2)c(C)n1-n1cnnc1
InChIInChI=1S/C19H24FN5O/c1-15-11-17(16(2)25(15)24-13-21-22-14-24)12-23(3)9-4-10-26-19-7-5-18(20)6-8-19/h5-8,11,13-14H,4,9-10,12H2,1-3H3
InChIKeyQUDGDTKJNBXZAR-UHFFFAOYSA-N
XLogP3.05
TPSA48.11 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500357.43
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[(6-chloroimidazo[2,1-b][1,3]thiazol-5-yl)methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine
CID 46994794
4-fluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 60602045
N-[(1-benzylimidazol-2-yl)methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine
CID 78870193
3-[3-(4-fluorophenoxy)propyl-methylamino]-N-(5-methyl-1,2-oxazol-3-yl)propanamide
CID 37454270
1-[4-(4-fluorophenoxy)butyl]-5-methylpyrazol-3-amine
CID 50999579
2,4-difluoro-N-[3-(4-fluorophenoxy)propyl]-N-methylbenzenesulfonamide
CID 78870952
N-ethyl-3-(4-fluorophenoxy)-N-propylpropan-1-amine
CID 171832104
2-[3-(4-fluorophenoxy)propyl-methylamino]propanamide
CID 46444990
2-chloro-N-[3-(4-fluorophenoxy)propyl]-N-methylacetamide
CID 54592497
N,N-diethyl-2-(4-fluorophenoxy)ethanamine
CID 867210
N-[3-(4-fluorophenoxy)propyl]-3-hydroxy-N-methylpyridine-2-carboxamide
CID 122159861
1-[ethyl-[3-(4-fluorophenoxy)propyl]amino]-2-methylpropan-2-ol
CID 78963624

Frequently Asked Questions

What is the IUPAC name of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine?
The IUPAC name of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine (CID 46999100) is N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine.
What is the SMILES notation for N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine?
The canonical SMILES for N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine is Cc1cc(CN(C)CCCOc2ccc(F)cc2)c(C)n1-n1cnnc1.
What is the InChIKey of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine?
The InChIKey is QUDGDTKJNBXZAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24FN5O/c1-15-11-17(16(2)25(15)24-13-21-22-14-24)12-23(3)9-4-10-26-19-7-5-18(20)6-8-19/h5-8,11,13-14H,4,9-10,12H2,1-3H3.
What are the key properties of N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine?
N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine has a molecular weight of 357.43 g/mol, XLogP of 3.05, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,5-dimethyl-1-(1,2,4-triazol-4-yl)pyrrol-3-yl]methyl]-3-(4-fluorophenoxy)-N-methylpropan-1-amine is sourced from PubChem (CID 46999100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).