(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

C25H28FN3O2 — CID 143143651

IUPAC(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCCCCN(Cc1ccc(F)cc1)C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C25H28FN3O2/c1-4-5-14-28(17-21-6-10-22(26)11-7-21)25(30)13-9-20-8-12-23(24(15-20)31-3)29-16-19(2)27-18-29/h6-13,15-16,18H,4-5,14,17H2,1-3H3/b13-9+
InChIKeyXPTVVOXPGMFNDW-UKTHLTGXSA-N
MW421.52 g/mol
LogP5.17
Rot. Bonds9

About (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide

(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (PubChem CID 143143651) has the molecular formula C25H28FN3O2 and a molecular weight of 421.52 g/mol. Its IUPAC name is (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
PubChem CID143143651
Molecular FormulaC25H28FN3O2
Molecular Weight421.52 g/mol
Exact Mass421.22
IUPAC Name(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
SMILESCCCCN(Cc1ccc(F)cc1)C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1
InChIInChI=1S/C25H28FN3O2/c1-4-5-14-28(17-21-6-10-22(26)11-7-21)25(30)13-9-20-8-12-23(24(15-20)31-3)29-16-19(2)27-18-29/h6-13,15-16,18H,4-5,14,17H2,1-3H3/b13-9+
InChIKeyXPTVVOXPGMFNDW-UKTHLTGXSA-N
XLogP5.17
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500421.52
LogP ≤ 55.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 59528030
(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 68521034
3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 142686276
methyl 3-(4-fluorophenyl)-2-[(E)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoyl]oxy-3-oxopropanoate
CID 86615141
N'-[1-(4-fluorophenyl)ethyl]-N-methoxy-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enimidamide
CID 74401540
N-[[3-(2-hydroxyethoxy)phenyl]methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961565
5-(4-fluorophenyl)-4-[(4-fluorophenyl)methyl]-3-[2-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]ethenyl]-5-methyl-1,2,4-oxadiazole
CID 74396066
N-[2-(3-fluorophenoxy)ethyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide;2,2,2-trifluoroacetic acid
CID 66961577
N-[(1S)-1-fluoro-2,3-dihydro-1H-inden-2-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 91577055
N-[(2S)-2-fluoro-2,3-dihydro-1H-inden-1-yl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]-N-methylprop-2-enamide
CID 91225694
(E)-2-fluoro-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enoic acid
CID 66838905
N-(2-fluoro-2-phenylethyl)-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide
CID 66960853

Frequently Asked Questions

What is the IUPAC name of (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The IUPAC name of (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide (CID 143143651) is (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide.
What is the SMILES notation for (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The canonical SMILES for (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is CCCCN(Cc1ccc(F)cc1)C(=O)/C=C/c1ccc(-n2cnc(C)c2)c(OC)c1.
What is the InChIKey of (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
The InChIKey is XPTVVOXPGMFNDW-UKTHLTGXSA-N. The full InChI is InChI=1S/C25H28FN3O2/c1-4-5-14-28(17-21-6-10-22(26)11-7-21)25(30)13-9-20-8-12-23(24(15-20)31-3)29-16-19(2)27-18-29/h6-13,15-16,18H,4-5,14,17H2,1-3H3/b13-9+.
What are the key properties of (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide?
(E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide has a molecular weight of 421.52 g/mol, XLogP of 5.17, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-N-butyl-N-[(4-fluorophenyl)methyl]-3-[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]prop-2-enamide is sourced from PubChem (CID 143143651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).