(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide

C14H18ClFN3O+ — CID 7028624

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2c(F)cccc2Cl)CC1
InChIInChI=1S/C14H17ClFN3O/c1-18-7-9-19(10-8-18)17-14(20)6-5-11-12(15)3-2-4-13(11)16/h2-6H,7-10H2,1H3,(H,17,20)/p+1/b6-5+
InChIKeyVRNQGDGGTMDZKI-AATRIKPKSA-O
MW298.77 g/mol
LogP0.35
Rot. Bonds3

About (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide

(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide (PubChem CID 7028624) has the molecular formula C14H18ClFN3O+ and a molecular weight of 298.77 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
PubChem CID7028624
Molecular FormulaC14H18ClFN3O+
Molecular Weight298.77 g/mol
Exact Mass298.11
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
SMILESC[NH+]1CCN(NC(=O)/C=C/c2c(F)cccc2Cl)CC1
InChIInChI=1S/C14H17ClFN3O/c1-18-7-9-19(10-8-18)17-14(20)6-5-11-12(15)3-2-4-13(11)16/h2-6H,7-10H2,1H3,(H,17,20)/p+1/b6-5+
InChIKeyVRNQGDGGTMDZKI-AATRIKPKSA-O
XLogP0.35
TPSA36.78 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.77
LogP ≤ 50.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-phenylprop-2-enamide
CID 7769657
2-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]-3-methylbutanoic acid
CID 43354105
3-(2-chloro-6-fluorophenyl)-1-[4-[3-(2-chloro-6-fluorophenyl)prop-2-enoyl]piperazin-1-yl]prop-2-en-1-one
CID 3433981
(E)-3-(3-bromophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide
CID 9205097
(E)-N-(4-methylpiperazin-4-ium-1-yl)-3-[3-(trifluoromethyl)phenyl]prop-2-enamide
CID 9204673
3-(2-chloro-6-fluorophenyl)-N-cyclopropylprop-2-enamide
CID 3685780
(E)-3-(2-chloro-6-fluorophenyl)-N'-methyl-N'-phenylprop-2-enehydrazide
CID 9480207
3-(2-chloro-6-fluorophenyl)-N-[(2S)-1-hydroxypropan-2-yl]prop-2-enamide
CID 79023614
1,5-bis(2-chloro-6-fluorophenyl)penta-1,4-dien-3-one
CID 2780185
(E)-3-(2-chloro-6-fluorophenyl)-N-propylprop-2-enamide
CID 6176761
3-(2-chloro-6-fluorophenyl)-N-cyanoprop-2-enamide
CID 79193896
(E)-3-(2-chloro-6-fluorophenyl)-N-[3-[[(E)-3-(2-chloro-6-fluorophenyl)prop-2-enoyl]amino]phenyl]prop-2-enamide
CID 6265107

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide (CID 7028624) is (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide is C[NH+]1CCN(NC(=O)/C=C/c2c(F)cccc2Cl)CC1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
The InChIKey is VRNQGDGGTMDZKI-AATRIKPKSA-O. The full InChI is InChI=1S/C14H17ClFN3O/c1-18-7-9-19(10-8-18)17-14(20)6-5-11-12(15)3-2-4-13(11)16/h2-6H,7-10H2,1H3,(H,17,20)/p+1/b6-5+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide has a molecular weight of 298.77 g/mol, XLogP of 0.35, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-4-ium-1-yl)prop-2-enamide is sourced from PubChem (CID 7028624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).