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

C14H17ClFN3O — CID 6073770

IUPAC(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(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)/b6-5+
InChIKeyVRNQGDGGTMDZKI-AATRIKPKSA-N
MW297.76 g/mol
LogP1.77
Rot. Bonds3

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

(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (PubChem CID 6073770) has the molecular formula C14H17ClFN3O and a molecular weight of 297.76 g/mol. Its IUPAC name is (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.

Molecular Properties

Compound Name(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
PubChem CID6073770
Molecular FormulaC14H17ClFN3O
Molecular Weight297.76 g/mol
Exact Mass297.10
IUPAC Name(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide
SMILESCN1CCN(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)/b6-5+
InChIKeyVRNQGDGGTMDZKI-AATRIKPKSA-N
XLogP1.77
TPSA35.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.76
LogP ≤ 51.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The IUPAC name of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide (CID 6073770) is (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide.
What is the SMILES notation for (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The canonical SMILES for (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is CN1CCN(NC(=O)/C=C/c2c(F)cccc2Cl)CC1.
What is the InChIKey of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
The InChIKey is VRNQGDGGTMDZKI-AATRIKPKSA-N. 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)/b6-5+.
What are the key properties of (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide?
(E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide has a molecular weight of 297.76 g/mol, XLogP of 1.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-6-fluorophenyl)-N-(4-methylpiperazin-1-yl)prop-2-enamide is sourced from PubChem (CID 6073770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).