4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide

C14H16FN3O — CID 63212783

IUPAC4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCn2ccnc2)ccc1F
InChIInChI=1S/C14H16FN3O/c1-11-9-12(3-4-13(11)15)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19)
InChIKeyLYXDPNORTQTAEZ-UHFFFAOYSA-N
MW261.30 g/mol
LogP2.15
Rot. Bonds5

About 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide

4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide (PubChem CID 63212783) has the molecular formula C14H16FN3O and a molecular weight of 261.30 g/mol. Its IUPAC name is 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide.

Molecular Properties

Compound Name4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
PubChem CID63212783
Molecular FormulaC14H16FN3O
Molecular Weight261.30 g/mol
Exact Mass261.13
IUPAC Name4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
SMILESCc1cc(C(=O)NCCCn2ccnc2)ccc1F
InChIInChI=1S/C14H16FN3O/c1-11-9-12(3-4-13(11)15)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19)
InChIKeyLYXDPNORTQTAEZ-UHFFFAOYSA-N
XLogP2.15
TPSA46.92 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.30
LogP ≤ 52.15
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

4-amino-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide
CID 28993545
N-(3-imidazol-1-ylpropyl)-3-iodo-4-methylbenzamide
CID 118203012
4-fluoro-N-(3-imidazol-1-ylpropyl)benzamide chloride
CID 53351812
4-amino-3-fluoro-N-(4-imidazol-1-ylbutyl)benzamide
CID 62681162
N-(3-imidazol-1-ylpropyl)-1-methylpyridin-1-ium-4-carboxamide
CID 39847983
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 78858270
4-fluoro-N-(2-imidazol-1-ylethyl)-3-sulfanylbenzamide
CID 107024935
4-bromo-N-(2-imidazol-1-ylethyl)-3-methylbenzamide
CID 112705775
N-(3-imidazol-1-ylpropyl)-2-methyl-1,3-dioxoisoindole-5-carboxamide
CID 2994069
N-(5-imidazol-1-ylpentyl)-3-methylbenzamide
CID 110441440
N-(2-imidazol-1-ylethyl)-3-methyl-4-(methylamino)benzamide
CID 63213649
2-N,4-N-bis(3-imidazol-1-ylpropyl)pyridine-2,4-dicarboxamide
CID 10177866

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide?
The IUPAC name of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide (CID 63212783) is 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide.
What is the SMILES notation for 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide?
The canonical SMILES for 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide is Cc1cc(C(=O)NCCCn2ccnc2)ccc1F.
What is the InChIKey of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide?
The InChIKey is LYXDPNORTQTAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16FN3O/c1-11-9-12(3-4-13(11)15)14(19)17-5-2-7-18-8-6-16-10-18/h3-4,6,8-10H,2,5,7H2,1H3,(H,17,19).
What are the key properties of 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide?
4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide has a molecular weight of 261.30 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-N-(3-imidazol-1-ylpropyl)-3-methylbenzamide is sourced from PubChem (CID 63212783), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).