N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide

C17H23FN2O — CID 123154586

IUPACN-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1F)NCCN1CCCCCC1
InChIInChI=1S/C17H23FN2O/c18-16-8-4-3-7-15(16)9-10-17(21)19-11-14-20-12-5-1-2-6-13-20/h3-4,7-10H,1-2,5-6,11-14H2,(H,19,21)
InChIKeyQKNBPDDFRMOOML-UHFFFAOYSA-N
MW290.38 g/mol
LogP2.83
Rot. Bonds5

About N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide

N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide (PubChem CID 123154586) has the molecular formula C17H23FN2O and a molecular weight of 290.38 g/mol. Its IUPAC name is N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide.

Molecular Properties

Compound NameN-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
PubChem CID123154586
Molecular FormulaC17H23FN2O
Molecular Weight290.38 g/mol
Exact Mass290.18
IUPAC NameN-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide
SMILESO=C(C=Cc1ccccc1F)NCCN1CCCCCC1
InChIInChI=1S/C17H23FN2O/c18-16-8-4-3-7-15(16)9-10-17(21)19-11-14-20-12-5-1-2-6-13-20/h3-4,7-10H,1-2,5-6,11-14H2,(H,19,21)
InChIKeyQKNBPDDFRMOOML-UHFFFAOYSA-N
XLogP2.83
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.38
LogP ≤ 52.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

(E)-3-(2-fluorophenyl)-N-[[2-(piperidin-1-ylmethyl)phenyl]methyl]prop-2-enamide
CID 8969489
(E)-3-(2-fluorophenyl)-N-(3-piperazin-1-ylpropyl)prop-2-enamide;dihydrochloride
CID 118480970
(E)-3-naphthalen-1-yl-N-(3-piperidin-1-ylpropyl)prop-2-enamide
CID 58945391
(E)-3-(2-chlorophenyl)-N-[2-[4-(4-fluorophenyl)piperazin-1-yl]ethyl]prop-2-enamide
CID 34999381
(E)-3-(2-fluorophenyl)-N-(2-imidazol-1-ylethyl)prop-2-enamide
CID 90264827
3-[2-chloro-5-(trifluoromethyl)phenyl]-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 75881381
(E)-3-(2-bromophenyl)-N-(2-morpholin-4-ylethyl)prop-2-enamide
CID 51159430
(E)-3-(2-fluorophenyl)-N-prop-2-ynylprop-2-enamide
CID 39736966
(E)-3-(3-chlorophenyl)-N-(2-piperidin-1-ylethyl)prop-2-enamide
CID 47209384
(E)-N-(3-cyclohexyloxypropyl)-3-(2-fluorophenyl)prop-2-enamide
CID 134030048
7-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]heptanoic acid
CID 43240080
8-[[(E)-3-(2-fluorophenyl)prop-2-enoyl]amino]octanamide
CID 89351391

Frequently Asked Questions

What is the IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The IUPAC name of N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide (CID 123154586) is N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide.
What is the SMILES notation for N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The canonical SMILES for N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide is O=C(C=Cc1ccccc1F)NCCN1CCCCCC1.
What is the InChIKey of N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
The InChIKey is QKNBPDDFRMOOML-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23FN2O/c18-16-8-4-3-7-15(16)9-10-17(21)19-11-14-20-12-5-1-2-6-13-20/h3-4,7-10H,1-2,5-6,11-14H2,(H,19,21).
What are the key properties of N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide?
N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide has a molecular weight of 290.38 g/mol, XLogP of 2.83, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(azepan-1-yl)ethyl]-3-(2-fluorophenyl)prop-2-enamide is sourced from PubChem (CID 123154586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).