[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone

C17H21N3O2 — CID 10828008

IUPAC[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCCCc2cnc[nH]2)cc1)N1CCCC1
InChIInChI=1S/C17H21N3O2/c21-17(20-9-1-2-10-20)14-5-7-16(8-6-14)22-11-3-4-15-12-18-13-19-15/h5-8,12-13H,1-4,9-11H2,(H,18,19)
InChIKeyYNYNYHOMCILVMP-UHFFFAOYSA-N
MW299.37 g/mol
LogP2.66
Rot. Bonds6

About [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone

[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 10828008) has the molecular formula C17H21N3O2 and a molecular weight of 299.37 g/mol. Its IUPAC name is [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
PubChem CID10828008
Molecular FormulaC17H21N3O2
Molecular Weight299.37 g/mol
Exact Mass299.16
IUPAC Name[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1ccc(OCCCc2cnc[nH]2)cc1)N1CCCC1
InChIInChI=1S/C17H21N3O2/c21-17(20-9-1-2-10-20)14-5-7-16(8-6-14)22-11-3-4-15-12-18-13-19-15/h5-8,12-13H,1-4,9-11H2,(H,18,19)
InChIKeyYNYNYHOMCILVMP-UHFFFAOYSA-N
XLogP2.66
TPSA58.22 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.37
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-(1H-imidazol-5-yl)propyl piperidine-1-carboxylate
CID 10522002
4-hydroxy-4-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]butan-2-one
CID 69022253
4-[3-(1H-imidazol-5-yl)propoxy]thiobenzaldehyde
CID 21193608
3-(1H-imidazol-5-yl)-1-piperidin-1-ylpropan-1-one
CID 110697826
[4-[3-(4-methylpiperazin-1-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone;1-methylpyrrolidine
CID 142171815
1-[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]imidazole
CID 21193484
[4-(4-butoxybenzoyl)-1,4-diazepan-1-yl]-cyclobutylmethanone
CID 110809316
[6-[2-(4-fluorophenoxy)ethylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 47021058
[6-[3-(4-methoxyphenoxy)propylsulfanyl]-3-pyridinyl]-pyrrolidin-1-ylmethanone
CID 55578558
5-[2-(4-methylphenoxy)ethyl]-1H-imidazole
CID 10536116
[4-(2-phenylsulfanylethoxy)phenyl]-pyrrolidin-1-ylmethanone
CID 53283915
4-butoxy-N-[4-(pyrrolidine-1-carbonyl)phenyl]benzamide
CID 17196372

Frequently Asked Questions

What is the IUPAC name of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone (CID 10828008) is [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone is O=C(c1ccc(OCCCc2cnc[nH]2)cc1)N1CCCC1.
What is the InChIKey of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is YNYNYHOMCILVMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N3O2/c21-17(20-9-1-2-10-20)14-5-7-16(8-6-14)22-11-3-4-15-12-18-13-19-15/h5-8,12-13H,1-4,9-11H2,(H,18,19).
What are the key properties of [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone?
[4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 299.37 g/mol, XLogP of 2.66, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[3-(1H-imidazol-5-yl)propoxy]phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 10828008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).